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Sökning: L773:1477 9234 > (2015-2019)

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1.
  • Abrahamsson, Maria, et al. (författare)
  • Microsecond (MLCT)-M-3 excited state lifetimes in bis-tridentate Ru(II)-complexes : significant reductions of non-radiative rate constants
  • 2017
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 46:39, s. 13314-13321
  • Tidskriftsartikel (refereegranskat)abstract
    • In this paper we report the photophysical properties of a series of bis-tridentate Ru-II-complexes, based on the dqp-ligand (dqp = 2,6-di(quinolin-8-yl) pyridine), which display several microsecond long excited state lifetimes for triplet metal-to-ligand charge transfer ((MLCT)-M-3) at room temperature. Temperature dependence of the excited state lifetimes for [Ru(dqp)(2)](2+) and [Ru(dqp)(ttpy)](2+) (ttpy = 4'-tolyl-2,2': 6', 2 ''-terpyridine) is reported and radiative and non-radiative rate constants for the whole series are reported and discussed. We can confirm previous assumptions that the near-octahedricity of the bis-dqp complexes dramatically slows down activated decay at room temperature, as compared to most other and less long-lived bis-tridentate RuII-complexes, such as [Ru(tpy)(2)](2+) with tau = 0.25 ns at room temperature (tpy = 2,2': 6', 2 ''-terpyridine). Moreover, the direct non-radiative decay to the ground state is comparatively slow for similar to 700 nm room-temperature emission when considering the energy-gap law. Analysis of the 77 K emission spectra suggests that this effect is not primarily due to smaller excited state distortion than that for comparable complexes. Instead, an analysis of the photophysical parameters suggests a weaker singlet-triplet mixing in the MLCT state, which slows down both radiative and non-radiative decay.
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2.
  • Alammar, Tarek, et al. (författare)
  • Luminescence properties of mechanochemically synthesized lanthanide containing MIL-78 MOFs
  • 2018
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 47:22, s. 7594-7601
  • Tidskriftsartikel (refereegranskat)abstract
    • Three metal-organic framework (MOF) compounds, Ln(0.6) Gd-0.(6) {C6H (COO)(3)); Ln = Eu, Tb, and Dy with a MIL-78 structure, have been synthesized by a solvent-free mechanochemical method from stoichiometric mixtures of benzene 1,3,5-tricarboxylic acid, C6H3 (COOH)(3), also known as trimesic acid, and the respective lanthanide carbonates, Ln(2)(CO3)(3)center dot xH(2)O, Ln = Eu, Gd, Tb and Dy. MIL-78 (Ln(0.5)Gd(0.)(6)) shows the characteristic red, green, and yellow luminescence of Eu3+, Tb3+, and Dy3+, respectively. Efficient intramolecular energy transfer from the ligand triplet state to the excited states of Ln(3+) ions can be observed. The lifetimes and quantum yields of these compounds are studied and discussed in detail. Among the three compounds, the Tb3+ containing compound shows the longest lifetime and highest quantum yield due to a smaller contribution from non-radiative decay pathways and better matching of the lowest triplet energy level of the benzenetricarboxylate ligand and the resonance level of Tb3+.
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3.
  • Alavi, Fatemeh Sadat, et al. (författare)
  • A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
  • 2018
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 47:25, s. 8283-8291
  • Tidskriftsartikel (refereegranskat)abstract
    • Heme degradation by heme oxygenase enzymes is important for maintaining iron homeostasis and prevention of oxidative stress. Previous studies have reported that heme degradation proceeds through three consecutive steps of O2 activation: the regiospecific self-hydroxylation of heme, the conversion of hydroxyheme to verdoheme and CO, and the cleavage of the verdoheme macrocycle to release biliverdin and free ferrous iron. Our results indicate that in the second step of heme degradation, not only verdoheme is generated but ring opening and biliverdin production also occur. We have performed QM-cluster and QM/MM calculations, which show that calculations with H2O as the axial ligand of Fe give the lowest barrier. In the QM-cluster calculation, the reaction is exothermic by -85 kcal mol-1 and the rate-limiting barrier is 5 kcal mol-1, whereas the corresponding QM/MM calculations give a slightly lower barrier of 3 kcal mol-1, owing to strong hydrogen bonds and the protein environment.
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4.
  • Ali, Sk Imran, et al. (författare)
  • Antimony oxofluorides - a synthesis concept that yields phase pure samples and single crystals
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:30, s. 12167-12173
  • Tidskriftsartikel (refereegranskat)abstract
    • The single crystals of the new isostructural compounds Sb3O4F and Y0.5Sb2.5O4F and the two previously known compounds M-SbOF and alpha-Sb3O2F5 were successfully grown by a hydrothermal technique at 230 degrees C. The new compound Sb3O4F crystallizes in the monoclinic space group P2(1)/c: a = 5.6107(5) angstrom, b = 4.6847(5) angstrom, c = 20.2256(18) angstrom, p = 94.145(8)degrees, z = 4. The replacing part of Sb with Y means a slight increase in the unit cell dimensions. The compounds M-SbOF and alpha-Sb3O2F5 have not been grown as single crystals before and it can be concluded that hydrothermal synthesis has proved to be a suitable technique for growing single crystals of antimony oxofluorides because of the relatively low solubility of such compounds compared to other antimony oxohalides that most often have been synthesised at high temperatures by solid state reactions or gas-solid reactions.
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5.
  • Alshiekh, Alak, et al. (författare)
  • Kinetics of cisplatin binding to short r(GG) containing miRNA mimics - influence of Na(+)versus K(+), temperature and hydrophobicity on reactivity.
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9234 .- 1477-9226. ; 44:28, s. 12623-12632
  • Tidskriftsartikel (refereegranskat)abstract
    • Nucleic acids are well recognized targets for platinum-based anticancer drugs, with RNA and DNA being kinetically comparable. In the case of RNA, previous studies have shown that the reaction between small duplex RNAs (dsRNAs) and monoaquated cisplatin (cis-Pt(NH3)2Cl(OH2)(+), ) can be followed by the metal induced hyperchromicity occurring directly after addition of to e.g. microRNA mimics. In the present study, we have used this approach to compare thermal stability and reactivity between intracellularly- and extracellularly relevant salt concentration (CNa(+) and CK(+)ca. 0.1 M), and also as a function of increased hydrophobicity (10% v/v EtOH). In addition, reactivity was studied as a function of temperature in the interval ca. 5-20 °C below the respective dsRNA melting temperatures (Tms). Four different 13- to 20-mer dsRNAs with two different central sequence motifs were used as targets containing either a central r(GG)·r(CC)- or r(GG)·r(UAU)-sequence. The reactions exhibited half-lives in the minute- to hour range at 38 °C in the presence of excess in the μM range. Further, a linear dependence was found between C and the observed pseudo-first-order rate constants. The resulting apparent second-order rate constants were significantly larger for the lower melting r(GG)·r(UAU)-containing sequences compared with that of the fully complementary ones; the higher and lower reactivities represented by RNA-1-3 and RNA-1-1 with k2,appca. 30 and 8 M(-1) s(-1) respectively at CNa(+) = 122 mM. For all RNAs a common small, but significant, trend was observed with increased reactivity in the presence of K(+) compared with Na(+), and decreased reactivity in the presence of EtOH. Finally, the temperature dependence of k2,app was evaluated using the Eyring equation. The retrieved activation parameters reveal positive values for both ΔH(≠) and ΔS(≠) for all dsRNAs, in the range ca. 23-34 kcal mol(-1) and 22-57 cal K(-1) mol(-1) respectively. These values indicate solvational effects to be important for the rate determining step of the reaction, and thus in support of a structural change of the dsRNA to take place in parallel with the adduct formation step.
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6.
  • Amenuvor, Gershon, et al. (författare)
  • Novel pyrazolylphosphite- and pyrazolylphosphinite-ruthenium(II) complexes as catalysts for hydrogenation of acetophenone
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:34, s. 13514-13524
  • Tidskriftsartikel (refereegranskat)abstract
    • The new compounds and potential ligands 2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)ethyldiphenlyphosphinite (L1), 2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)ethyldiethylphosphite (L2), 2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)ethyl-diethylphosphite (L3) and 2-(3,5-diphenyl-1H-pyrazol-1-yl)ethyldiethylphosphite (L4) were prepared from the reaction of (3,5-(disubstituted)pyrazol-1H-yl)ethanol and the appropriate phosphine chloride. The phosphinite (L1) and phosphites (L2-L4) and 2-(3,5-diphenyl-1H-pyrazol-1-yl)ethyldiphenylphosphinite (L5) were reacted with [Ru(p-cymene)Cl2]2 to afford the ruthenium(ii) complexes [Ru(p-cymene)Cl2(L1)] (1), [Ru(p-cymene)Cl2(L2)] (2), [Ru(p-cymene)Cl2(L3)] (3), [Ru(p-cymene)Cl2(L4)] (4), and [Ru(p-cymene)Cl2(L5)] (5). All ruthenium complexes were characterized by a combination of NMR spectroscopy, elemental analysis and, in selected cases, by single crystal X-ray crystallography. Complexes 1-5 and [Ru(p-cymene)Cl2(L6)] (6) (prepared from 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyldiphenylphosphinite (L6)) were investigated as catalysts for both transfer and molecular hydrogenation of acetophenone to 1-phenylethanol. At 80 °C the percent conversion of acetophenone in transfer hydrogenation was moderate to high over 10 h (42-87%); for molecular hydrogenation acetophenone, conversions were as high as 98% in 6 h.
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7.
  • Aureliano, Manuel, et al. (författare)
  • Characterization of decavanadate and decaniobate solutions by Raman spectroscopy
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:17, s. 7391-7399
  • Tidskriftsartikel (refereegranskat)abstract
    • The decaniobate ion, (Nb-10 = [Nb10O28](6-)) being isoelectronic and isostructural with the decavanadate ion (V-10 = [V10O28](6-)), but chemically and electrochemically more inert, has been useful in advancing the understanding of V-10 toxicology and pharmacological activities. In the present study, the solution chemistry of Nb-10 and V-10 between pH 4 and 12 is studied by Raman spectroscopy. The Raman spectra of V-10 show that this vanadate species dominates up to pH 6.45 whereas it remains detectable until pH 8.59, which is an important range for biochemistry. Similarly, Nb-10 is present between pH 5.49 and 9.90 and this species remains detectable in solution up to pH 10.80. V-10 dissociates at most pH values into smaller tetrahedral vanadate oligomers such as V-1 and V-2, whereas Nb-10 dissociates into Nb-6 under mildly (10 > pH > 7.6) or highly alkaline conditions. Solutions of V-10 and Nb-10 are both kinetically stable under basic pH conditions for at least two weeks and at moderate temperature. The Raman method provides a means of establishing speciation in the difficult niobate system and these findings have important consequences for toxicology activities and pharmacological applications of vanadate and niobate polyoxometalates.
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8.
  • Bekhradnia, Ahmadreza R., et al. (författare)
  • New insights into the mechanism of iron-catalyzed cross-coupling reactions
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44:9, s. 3959-3962
  • Tidskriftsartikel (refereegranskat)abstract
    • The mechanism of the iron-catalyzed cross-coupling of alkyl halides with aryl Grignard reagents is studied by a combination of GC monitoring and DFT calculation. Herein, we investigate two possible reaction pathways, the regular oxidative addition (OA) pathway and the atom transfer (AT) pathway that might occur in the rate-limiting step. The computational studies revealed that the AT pathway requires less energy than the regular OA pathway.
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9.
  • Björkbacka, Åsa, et al. (författare)
  • Kinetics and mechanisms of reactions between H2O2 and copper and copper oxides
  • 2015
  • Ingår i: Dalton Transactions. - 1477-9226 .- 1477-9234. ; 44:36, s. 16045-16051
  • Tidskriftsartikel (refereegranskat)abstract
    • One of the main challenges for the nuclear power industry today is the disposal of spent nuclear fuel. One of the most developed methods for its long term storage is the Swedish KBS-3 concept where the spent fuel is sealed inside copper canisters and placed 500 meters down in the bedrock. Gamma radiation will penetrate the canisters and be absorbed by groundwater thereby creating oxidative radiolysis products such as hydrogen peroxide (H2O2) and hydroxyl radicals (HO[radical dot]). Both H2O2 and HO[radical dot] are able to initiate corrosion of the copper canisters. In this work the kinetics and mechanism of reactions between the stable radiolysis product, H2O2, and copper and copper oxides were studied. Also the dissolution of copper into solution after reaction with H2O2 was monitored by ICP-OES. The experiments show that both H2O2 and HO[radical dot] are present in the systems with copper and copper oxides. Nevertheless, these species do not appear to influence the dissolution of copper to the same extent as observed in recent studies in irradiated systems. This strongly suggests that aqueous radiolysis can only account for a very minor part of the observed radiation induced corrosion of copper.
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10.
  • Braumueller, Markus, et al. (författare)
  • Synthesis and characterization of an immobilizable photochemical molecular device for H-2-generation
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44:12, s. 5577-5586
  • Tidskriftsartikel (refereegranskat)abstract
    • With [Ru-II(bpyMeP)(2)tpphzPtCl(2)](2+) (4) a molecular photocatalyst has been synthesized for visible-light-driven H-2-evolution. It contains the ligand bpyMeP (4,4'-bis(diethyl-(methylene)-phosphonate)-2,2'-bipyridine) with phosphate ester groups as precursors for the highly potent phosphonate anchoring groups, which can be utilized for immobilization of the catalyst on metal-oxide semiconductor surfaces. The synthesis was optimized with regard to high yields, bpyMeP was fully characterized and a solid-state structure could be obtained. Photophysical studies showed that the photophysical properties and the localization of the excited states are not altered compared to similar Ru-complexes without anchoring group precursors. (4) was even more active in homogenous catalysis experiments than [RuII(tbbpy)(2)tpphzPtCl(2)](2+) (6) with tbbpy (4,4'-bis(tbutyl)-2,2'-bipyridine) as peripheral ligands. After hydrolysis (4) was successfully immobilized on NiO, suggesting that an application in photoelectrosynthesis cells is feasible.
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11.
  • Cheng, Minglun, et al. (författare)
  • Effect of the S-to-S bridge on the redox properties and H-2 activation performance of diiron complexes related to the [FeFe]-hydrogenase active site
  • 2016
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 45:44, s. 17687-17696
  • Tidskriftsartikel (refereegranskat)abstract
    • Three biomimetic models of the [FeFe]-hydrogenase active site, namely diiron dithiolates of [(mu-edt){Fe(CO)(3)}{Fe(CO)(kappa(2)-PNP)}] (1, edt = ethane-1,2-dithiolate, PNP = Ph2PCH2N(nPr)CH2PPh2), [(mu bdtMe){Fe(CO)(3)}{Fe(CO)(kappa(2)-PNP)}] (2, bdtMe = 4-methylbenzene-1,2-dithiolate), and [(mu-adtBn){Fe(CO)(3)} {Fe(CO)(kappa(2)-PNP)}] (3, adtBn = N-benzyl-2-azapropane-1,3-dithiolate), were prepared and structurally characterized. These complexes feature the same PNP ligand but different S-to-S bridges. Influence of the S-to-S bridge on the electrochemical properties and chemical oxidation reactivity of 1-3 was studied by cyclic voltammetry and by in situ IR spectroscopy. The results reveal that the S-to-S bridge has a considerable effect on the oxidation reactivity of 1-3 and on the stability of in situ generated single-electron oxidized complexes, [1](+), [2](+), and [3](+). The performances of [1](+) and [2](+) for H-2 activation were explored in the presence of a mild chemical oxidant, while rapid decomposition of [3](+) thwarted the further study of this complex. Gratifyingly, 1 was found to be catalytically active, although in a low turnover number, for H-2 oxidation in the presence of excess mild oxidant and a proton trapper under 1 atm H-2 at room temperature.
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12.
  • Daniel, Quentin, et al. (författare)
  • Tailored design of ruthenium molecular catalysts with 2,2 '-bypyridine-6,6 '-dicarboxylate and pyrazole based ligands for water oxidation
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry. - 1477-9226 .- 1477-9234. ; 45:37, s. 14689-14696
  • Tidskriftsartikel (refereegranskat)abstract
    • With the incorporation of pyrazole and DMSO as axial ligands, a series of tailor-designed Ru water oxidation catalysts [Ru(bda)(DMSO)(L)] (H(2)bda = 2,2'-bypyridine-6,6'-dicarboxylic acid; DMSO = dimethyl sulfoxide; L = pyrazole, A-1; 4-Br-3-methyl pyrazole, B-1) and [Ru(bda)(L)(2)] (L = pyrazole, A-2; 4-Br-3-methyl pyrazole, B-2) have been generated in situ from their corresponding precursors [Ru(kappa(O,N,N)(3)-bda) (DMSO)(x)(L)(3-x)] which are in a zwitterionic form with an extra pyrazole based ligand in the equatorial position. Formation of the active catalyst has been investigated under pH 1.0 conditions. Electrochemistry and water oxidation activity of these catalysts were investigated. By fine tuning of the catalyst structure, the turnover frequency was increased up to 500 s(-1) and the stability over 6000 turnovers.
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13.
  • Das, Biswanath, et al. (författare)
  • A new tri-nuclear Cu-carbonate cluster utilizing CO2 as a C1-building block - reactive intermediates, a probable mechanism, and EPR and magnetic studies
  • 2019
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 48:11, s. 3576-3582
  • Tidskriftsartikel (refereegranskat)abstract
    • This work demonstrates that simple copper-bipyridine compounds and atmospheric CO2 react to produce useful/complex materials under appropriate conditions. Starting from a distorted square planar copper(II) complex, [((tbu)bpy)CuCl2]((tbu)bpy = 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine), an air-sensitive, copper(I) complex,[((tbu)bpy)(2)Cu-I][BF4], which exhibits a distorted tetrahedral geometry, was synthesized and characterized. Reactions of [((tbu)bpy)(2)Cu-I][BF4] with CO2 inside a sealed tube and with air were carried out over a week and three weeks, respectively. A new tricopper(II)-carbonato cluster, [{((tbu)bpy)(2)Cu}(3)(mu-CO3)][PF6](4), was isolated with three distorted octahedral copper(II) centres bound by a carbonate-bridge formed from atmospheric CO2. NMR and UV-Vis spectroscopic analyses coupled with previous reports point to a multi-step process in the formation of a trinuclear Cu-II-carbonato cluster that includes the probable involvement of mu-hydroxo-bridged dicopper(II) type intermediates.
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14.
  • Das, Biswanath, et al. (författare)
  • Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes: importance of a proper ligand framework
  • 2016
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 45:34, s. 13289-13293
  • Tidskriftsartikel (refereegranskat)abstract
    • The synthesis of two molecular iron complexes, a dinuclear iron(III,III) complex and a nonanuclear iron complex, based on the di-nucleating ligand 2,2-(2-hydroxy-5-methyl-1,3-phenylene)bis(1H-benzo[d]imidazole-4-carboxylic acid) is described. The two iron complexes were found to drive the oxidation of water by the one-electron oxidant [Ru(bpy)(3)](3+).
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15.
  • Denler, Melissa C., et al. (författare)
  • Mn IV -Oxo complex of a bis(benzimidazolyl)-containing N5 ligand reveals different reactivity trends for Mn IV -oxo than Fe IV -oxo species
  • 2019
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 48:15, s. 5007-5021
  • Tidskriftsartikel (refereegranskat)abstract
    • Using the pentadentate ligand (N-bis(1-methyl-2-benzimidazolyl)methyl-N-(bis-2-pyridylmethyl)amine, 2pyN2B), presenting two pyridyl and two (N-methyl)benzimidazolyl donor moieties in addition to a central tertiary amine, new Mn II and Mn IV -oxo complexes were generated and characterized. The [Mn IV (O)(2pyN2B)] 2+ complex showed spectroscopic signatures (i.e., electronic absorption band maxima and intensities, EPR signals, and Mn K-edge X-ray absorption edge and near-edge data) similar to those observed for other Mn IV -oxo complexes with neutral, pentadentate N 5 supporting ligands. The near-IR electronic absorption band maximum of [Mn IV (O)(2pyN2B)] 2+ , as well as DFT-computed metric parameters, are consistent with the equatorial (N-methyl)benzimidazolyl ligands being stronger donors to the Mn IV center than the pyridyl and quinolinyl ligands found in analogous Mn IV -oxo complexes. The hydrogen- and oxygen-atom transfer reactivities of [Mn IV (O)(2pyN2B)] 2+ were assessed through reactions with hydrocarbons and thioanisole, respectively. When compared with related Mn IV -oxo adducts, [Mn IV (O)(2pyN2B)] 2+ showed muted reactivity in hydrogen-atom transfer reactions with hydrocarbons. This result stands in contrast to observations for the analogous Fe IV -oxo complexes, where [Fe IV (O)(2pyN2B)] 2+ was found to be one of the more reactive members of its class.
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16.
  • Dong, Jingran, et al. (författare)
  • Kinetics and mechanism of oxidation of the anti-tubercular prodrug isoniazid and its analog by iridium(IV) as models for biological redox systems
  • 2017
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9234 .- 1477-9226. ; 46:26, s. 8377-8386
  • Tidskriftsartikel (refereegranskat)abstract
    • A complex reaction mechanism of oxidation of the anti-tubercular prodrug isoniazid (isonicotinic hydrazide, INH) by [IrCl6]2− as a model for redox processes of such drugs in biological systems has been studied in aqueous solution as a function of pH between 0 and 8.5. Similar experiments have been performed with its isomer nicotinic hydrazide (NH). All reactions are overall second-order, first-order in [IrCl6]2− and hydrazide, and the observed second-order rate constants k′ have been determined as a function of pH. Spectrophotometric titrations indicate a stoichiometry of [Ir(IV)]:[hydrazide] = 4:1. HPLC analysis shows that the oxidation product of INH is isonicotinic acid. The derived reaction mechanism, based on rate law, time-resolved spectra and stoichiometry, involves parallel attacks by [IrCl6]2− on all four protolytic species of INH and NH as rate-determining steps, depending on pH. These steps are proposed to generate two types of hydrazyl free radicals. These radicals react further in three rapid consecutive processes, leading to the final oxidation products. Rate constants for the rate-determining steps have been determined for all protolytic species I–IV of INH and NH. They are used to calculate reactivity–pH diagrams. These diagrams demonstrate that for both systems, species IV is ca. 105 times more reactive in the redox process than the predominant species III at the physiological pH of 7.4. Thus, species IV will be the main reactant, in spite of the fact that its concentration at this pH is extremely low, a fact that has not been considered in previous work. The results indicate that pH changes might be an important factor in the activation process of INH in biological systems also, and that in such systems this process most likely is more complicated than previously assumed
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17.
  • Dong, Jingran, et al. (författare)
  • Reduction of ormaplatin by an extended series of thiols unravels a remarkable correlation
  • 2018
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9234 .- 1477-9226. ; 47:16, s. 5548-5552
  • Tidskriftsartikel (refereegranskat)abstract
    • Ormaplatin ([Pt(dach)Cl4]) represents one of the three primary structural prototypes of Pt(IV) anticancer-active prodrugs. The reduction of ormaplatin by an extended series of thiols has been studied kinetically in a broad pH range. A novel and remarkable correlation between logkRS− and the thiol dissociation constants pKRSH is disclosed: logkRS− = (0.50 ± 0.02)pKRSH + (0.68 ± 0.13), where kRS− denotes the second-order rate constant of each thiolate towards the reduction of ormaplatin.
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18.
  • dos Santos, Renato B., et al. (författare)
  • Feasibility of novel (H3C)(n)X(SiH3)(3-n) compounds (X = B, Al, Ga, In): structure, stability, reactivity, and Raman characterization from ab initio calculations
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry. - 1477-9226 .- 1477-9234. ; 44:7, s. 3356-3366
  • Tidskriftsartikel (refereegranskat)abstract
    • We employ ab initio calculations to predict the equilibrium structure, stability, reactivity, and Raman scattering properties of sixteen different (H3C)(n)X(SiH3)(3-n) compounds (X = B, Al, Ga, In) with n = 0-3. Among this methylsilylmetal family, only the (H3C)(3)X members, i.e., trimethylboron (TMB), trimethylaluminum (TMA), trimethylgallium (TMG), and trimethylindium (TMI), are currently well-studied. The remaining twelve compounds proposed here open up a two-dimensional array of new possibilities for precursors in various deposition processes, and evoke potential applications in the chemical synthesis of other compounds. We infer that within the (H3C)(n)X(SiH3)(3-n) family, the compounds with fewer silyl groups (and consequently with more methyl groups) are less reactive and more stable. This trend is verified from the calculated cohesive energy, Gibbs free energy of formation, bond strength, and global chemical indices. Furthermore, we propose sequential reaction routes for the synthesis of (H3C)(n)X(SiH3)(3-n) by substitution of methyl by silyl groups, where the silicon source is the silane gas. The corresponding reaction barriers for these chemical transformations lie in the usual energy range typical for MOCVD processes. We also report the Raman spectra and light scattering properties of the newly proposed (H3C)(n)X(SiH3)(3-n) compounds, in comparison with available data of known members of this family. Thus, our computational experiment provides useful information for a systematic understanding of the stability/reactivity and for the identification of these compounds.
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19.
  • Dwibedi, Debasmita, et al. (författare)
  • Na2.32Co1.84(SO4)(3) as a new member of the alluaudite family of high-voltage sodium battery cathodes
  • 2017
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 46:1, s. 55-63
  • Tidskriftsartikel (refereegranskat)abstract
    • Electrochemical energy storage has recently seen tremendous emphasis being placed on the large-scale (power) grid storage. Sodium-ion batteries are capable of achieving this goal with economic viability. In a recent breakthrough in sodium-ion battery research, the alluaudite framework (Na2Fe2(SO4)(3)) has been reported, with the highest Fe3+/Fe2+ redox potential (ca. 3.8 V, Barpanda, et al., Nat. Commun., 2014, 5, 4358). Exploring this high-voltage sodium insertion system, we report the discovery of Na2+2xCo2-x(SO4)(3) (x = 0.16) as a new member of the alluaudite class of cathode. Stabilized by low-temperature solid-state synthesis (T <= 350 degrees C),this novel Co-based compound assumes a monoclinic structure with C2/c symmetry, which undergoes antiferromagnetic ordering below 10.2 K. Isotypical to the Fe-homologue, it forms a complete family of solid-solution Na2+2x(Fe1-yCoy)(2-x)(SO4)(3) [ y = 0-1]. Ab initio DFT analysis hints at potential high voltage operation at 4.76-5.76 V (vs. Na), depending on the degree of desodiation involving a strong participation of the oxygen sub-lattice. With the development of safe organic electrolytes, Na2+2xCo2-x(SO4)(3) can work as a cathode material (similar to 5 V) for sodium-ion batteries.
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20.
  • Ekberg, Christian, 1967, et al. (författare)
  • The structures of CyMe4-BTBP complexes of americium(III) and europium(III) in solvents used in solvent extraction, explaining their separation properties
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44:42, s. 18395-18402
  • Tidskriftsartikel (refereegranskat)abstract
    • Separation of trivalent actinoid (An(III)) and lanthanoid (Ln(III)) ions is extremely challenging due to their similar ionic radii and chemical properties. Poly-aromatic nitrogen compounds acting as tetradentate chelating ligands to the metal ions in the extraction, have the ability to sufficiently separate An(III) from Ln(III). One of these compounds, 6,6'-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-benzol[1,2,4]triazin-3-y l)-[2,2]bipyridine, CyMe4-BTBP, has proven to be resistant towards acidic environments and strong radiation from radioactive decomposition. EXAFS studies of the dicomplexes of CyMe4-BTBP with americium(III) and europium(III) in nitrobenzene, cyclohexanone, 1-hexanol, 1-octanol and malonamide (DMDOHEMA) in 1-octanol have been carried out to get a deeper understanding of the parameters responsible for the separation. The predominating complexes independent of solvent used are [Am(CyMe4-BTBP)(2)(NO3)](2+) and [Eu(CyMe4-BTBP)(2)](3+), respectively, which are present as outer-sphere ion-pairs with nitrate ions in the studied solvents with low relative permittivity. The presence of a nitrate ion in the first coordination sphere of the americium(III) complex compensates the charge density of the complex considerably in comparison when only outer-sphere ion-pairs are formed as for the [Eu(CyMe4-BTBP)(2)](3+) complex. The stability and solubility of a complex in a solvent with low relative permittivity increase with decreasing charge density. The [Am(CyMe4-BTBP)(2)(NO3)](2+) complex will therefore be increasingly soluble and stabilized over the [Eu(CyMe4-BTBP)(2)](3+) complex in solvents with decreasing relative permittivity of the solvent. The separation of americium(III) from europium(III) with CyMe4-BTBP as extraction agent will increase with decreasing relative permittivity of the solvent, and thereby also with decreasing solubility of CyMe4-BTBP. The choice of solvent is therefore a balance of a high separation factor and sufficient solubility of the CyMe4-BTBP ligand.
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21.
  • Ekengard, Erik, et al. (författare)
  • Antimalarial activity of ruthenium(ii) and osmium(ii) arene complexes with mono- and bidentate chloroquine analogue ligands.
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9234 .- 1477-9226. ; 44:44, s. 19314-19329
  • Tidskriftsartikel (refereegranskat)abstract
    • Eight new ruthenium and five new osmium p-cymene half-sandwich complexes have been synthesized, characterized and evaluated for antimalarial activity. All complexes contain ligands that are based on a 4-chloroquinoline framework related to the antimalarial drug chloroquine. Ligands are salicylaldimine derivatives, where = N-(2-((2-hydroxyphenyl)methylimino)ethyl)-7-chloroquinolin-4-amine, and contain non-hydrogen substituents in the 3-position of the salicylaldimine ring, viz. F, Cl, Br, I, NO2, OMe and (t)Bu for , respectively. Ligand is also a salicylaldimine-containing ligand with substitutions in both 3- and 5-positions of the salicylaldimine moiety, i.e. N-(2-((2-hydroxy-3,5-di-tert-butylphenyl)methyl-imino)ethyl)-7-chloroquinolin-4-amine, while is N-(2-((1-methyl-1H-imidazol-2-yl)methylamino)ethyl)-7-chloroquinolin-4-amine) The half sandwich metal complexes that have been investigated are [Ru(η(6)-cym)()Cl] (Ru--Ru-, cym = p-cymene), [Os(η(6)-cym)()Cl] (Os--Os-, Os-, and Os-), [M(η(6)-cym)()Cl2] (M = Ru, Ru-; M = Os, Os-) and [M(η(6)-cym)()Cl]Cl (M = Ru, Ru-; M = Os, Os-). In complexes Ru--Ru- and Ru-, Os--Os-, Os- and Os- and Os-, the ligands were found to coordinate as bidentate N,O- and N,N-chelates, while in complexes Ru- and Os-, monodentate coordination of the ligands through the quinoline nitrogen was established. The antimalarial activity of the new ligands and complexes was evaluated against chloroquine sensitive (NF54 and D10) and chloroquine resistant (Dd2) Plasmodium falciparum malaria parasite strains. Coordination of ruthenium and osmium arene moieties to the ligands resulted in lower antiplasmodial activities relative to the free ligands, but the resistance index is better for the ruthenium complexes compared to chloroquine. Overall, osmium complexes appeared to be less active than the corresponding ruthenium complexes.
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22.
  • Ekengard, Erik, et al. (författare)
  • Pentamethylcyclopentadienyl-rhodium and iridium complexes containing (N^N and N^O) bound chloroquine analogue ligands: synthesis, characterization and antimalarial properties.
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9234 .- 1477-9226. ; 45:9, s. 3905-3917
  • Tidskriftsartikel (refereegranskat)abstract
    • The synthesis and characterization of twenty new pentamethylcyclopentadienyl-rhodium and iridium complexes containing N^N and N^O-chelating chloroquine analogue ligands are described. The in vitro antimalarial activity of the new ligands as well as the complexes was evaluated against the chloroquine sensitive (CQS) NF54 and the chloroquine resistant (CQR) Dd2 strains of Plasmodium falciparum. The antimalarial activity was found to be good to moderate; although all complexes are less active than artesunate, some of the ligands and complexes showed better activity than chloroquine (CQ). In particular, rhodium complexes were found to be considerably more active than iridium complexes against the CQS NF54 strain. Salicylaldimine Schiff base ligands having electron-withdrawing groups (F, Cl, Br, I and NO2) in para position of the salicyl moiety and their rhodium complexes showed good antiplasmodial activity against both the CQS-NF54 and the CQR-Dd2 strains. The crystal structures of (η(5)-pentamethylcyclopentadienyl){N(1)-(7-chloroquinolin-4-yl)-N(2)-(pyridin-2-ylmethyl)ethane-1,2-diamine)} chlororhodium(iii) chloride and (η(5)-pentamethylcyclopentadienyl){(4-chloro-2-(((2-((7-chloroquinolin-4-yl)amino)ethyl)imino)methyl)phenolate)}chlororhodium(iii) chloride are reported. The crystallization of the amino-pyridyl complex (η(5)-pentamethylcyclopentadienyl){(N(1)-(7-chloroquinolin-4-yl)-N(2)-(pyridin-2-ylmethyl)ethane-1,2-diamine)}chloroiridium(iii) chloride in acetone resulted in the formation of the imino-pyridyl derivative (η(5)-pentamethylcyclopentadienyl){(N1-(7-chloroquinolin-4-yl)-N2-(pyridin-2-ylmethylene)ethane-1,2-diamine)}chloroiridium(iii) chloride, the crystal structure of which is also reported.
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23.
  • Eklund, Lars, et al. (författare)
  • Structure and water exchange of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44, s. 1816-1828
  • Tidskriftsartikel (refereegranskat)abstract
    • Theoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) has been applied in conjunction with experimental large angle X-ray scattering (LAXS) and EXAFS measurements to study structure and dynamics of the hydrated oxo chloro anions chlorite, ClO2-, chlorate, ClO3-, and perchlorate, ClO4-. In addition, the structures of the hydrated hypochlorite, ClO-, bromate, BrO3-, iodate, IO3- and metaperiodate, IO4-, ions have been determined in aqueous solution by means of LAXS. The structures of the bromate, metaperiodate, and orthoperiodate, H2IO63-, ions have been determined by EXAFS as solid sodium salts and in aqueous solution as well. The results show clearly that the only form of periodate present in aqueous solution is metaperiodate. The Cl-O bond distances in the hydrated oxo chloro anions as determined by LAXS and obtained in the QMCF MD simulations are in excellent agreement, being 0.01-0.02 angstrom longer than in solid anhydrous salts due to hydration through hydrogen bonding to water molecules. The oxo halo anions, all with unit negative charge, have low charge density making them typical structure breakers, thus the hydrogen bonds formed to the hydrating water molecules are weaker and more short-lived than those between water molecules in pure water. The water exchange mechanism of the oxo chloro anions resembles those of the oxo sulfur anions with a direct exchange at the oxygen atoms for perchlorate and sulfate. The water exchange rate for the perchlorate ion is significantly faster, tau(0.5) = 1.4 ps, compared to the hydrated sulfate ion and pure water, tau(0.5) = 2.6 and 1.7 ps, respectively. The angular radial distribution functions show that the chlorate and sulfite ions have a more complex water exchange mechanism. As the chlorite and chlorate ions are more weakly hydrated than the sulfite ion the spatial occupancy is less well-defined and it is not possible to follow any well-defined migration pattern as it is difficult to distinguish between hydrating water molecules and bulk water in the region close to the ions.
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24.
  • Eriksson Andersson, A.K., et al. (författare)
  • Thermal evolution of the crystal structure of proton conducting BaCe 0.8 Y 0.2 O 3-δ from high-resolution neutron diffraction in dry and humid atmosphere
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44:23, s. 10834-10846
  • Tidskriftsartikel (refereegranskat)abstract
    • The crystal structure of the proton conducting perovskite BaCe0.8Y0.2O3-δ (BCY20) has been studied via high-resolution in situ neutron diffraction performed in controlled dry and humid (heavy water) oxygen flow. Two phase transitions, cubic Pm3m→R3c (775 °C)→Imma (250 °C) were observed on cooling from 1000 °C in dry O2. A significant shift of the phase stability fields was observed on cooling in wet oxygen (pD2O ≈ 0.2 atm) with the R3c structure stabilised at 900 °C, and the R3c→Imma transition occurring at 675 °C. On cooling below 400 °C a monoclinic, I2/m, phase started to appear. The structural dependence on hydration level is primarily due to the de-stabilisation of the correlated, octahedra tilts as a consequence of structural relaxation around the oxygen vacancies present in the non-hydrated phase. The tendency of hydrated BaCe0.8Y0.2O3-δ to show octahedral tilting is also found to be enhanced, indicating that the deuteronic (protonic) defects influence the crystal structure, possibly via hydrogen bonding. Stabilisation of the monoclinic I2/m phase is attributed to the structural effect of deuterons that is inferred to increase on cooling as deuterons localise to a greater extent. Changing from wet oxidising (O2 + D2O(g)) to wet reducing (5% H2 in Ar + D2O(g)) atmosphere did not influence the structure or the phase stability, indicating that Ce4+ was not reduced under the present conditions. Based on the observed cell volume expansion protonic defects are present in the material at 900 °C at a D2O partial pressure of ∼0.2 atm. The origin of the chemical expansion is explained by the effective size of the oxygen vacancy being significantly smaller than the [OD] defect. Rietveld analysis has been used to locate possible sites for the deuterons in the high temperature, R3c and Imma, phases that are most relevant for proton transport.
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25.
  • Esfandiarfard, Keyhan, et al. (författare)
  • Synthesis of the first metal-free phosphanylphosphonate and its use in the "phospha-Wittig-Horner" reaction
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:5, s. 2201-2207
  • Tidskriftsartikel (refereegranskat)abstract
    • The synthesis of the first phophanylphosphonate, Mes*PH-PO(OEt)(2) (2-H), in which the P(III) centre is not coordinated by a M(CO)(5) (M = W, Mo, Cr) fragment is reported. The title compound reacts with LDA under the formation of 2-Li which is best described as the enolate form with a high double bond character between the two phosphorus centres. 2-Li is shown to engage in the phospha-Wittig-Horner reaction and converts aldehydes into phosphaalkenes that are metal-free and thus available for future manipulations at the phophorus lone pair. Using a selection of aldehydes with aliphatic, aromatic or vinylic substituents as substrates, phosphaalkene formation proceeds in high yields and high E-selectivity. The selectivity is however compromised during purification on standard silica which was found to promote E/Z isomerization.
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26.
  • Esmieu, Charlène, et al. (författare)
  • Characterization of a monocyanide model of FeFe hydrogenases - highlighting the importance of the bridgehead nitrogen for catalysis
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:48, s. 19242-19248
  • Tidskriftsartikel (refereegranskat)abstract
    • An azadithiolate bridged monocyanide derivative [Fe-2(adt)(CO)(5)(CN)](-) of [Fe-2(adt)(CO)(4)(CN)(2)](2-) has been prepared and extensively characterized as a model of the [FeFe]-hydrogenase active site, using a combination of FTIR spectroscopy, electrochemical methods and catalytic assays with chemical reductants. The presence of two basic nitrogen sites opens up multiple protonation pathways, enabling catalytic proton reduction. To our knowledge [Fe-2(adt)(CO)(5)(CN)](-) represents the first example of a cyanide containing [FeFe]-hydrogenase active site mimic capable of catalytic H-2 formation in aqueous media.
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27.
  • Esmieu, Charlene, et al. (författare)
  • Synthesis of a miniaturized [FeFe] hydrogenase model system
  • 2019
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 48:7, s. 2280-2284
  • Tidskriftsartikel (refereegranskat)abstract
    • The reaction occurring during artificial maturation of [FeFe] hydrogenase has been recreated using molecular systems. The formation of a miniaturized [FeFe] hydrogenase model system, generated through the combination of a [4Fe4S] cluster binding oligopeptide and an organometallic Fe complex, has been monitored by a range of spectroscopic techniques. A structure of the final assembly is suggested based on EPR and FTIR spectroscopy in combination with DFT calculations. The capacity of this novel H-cluster model to catalyze H-2 production in aqueous media at mild potentials is verified in chemical assays.
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28.
  • Fluch, Ulrike, et al. (författare)
  • Post synthetic exchange enables orthogonal click chemistry in a metal organic framework
  • 2019
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 48:1, s. 45-49
  • Tidskriftsartikel (refereegranskat)abstract
    • Biphenyl-4,4'-dicarboxylic acid derivatives containing either azide or acetylene functional groups were inserted into UiO-67 metal organic frameworks (MOFs) via post synthetic linker exchange. Sequential and orthogonal click reactions could be performed on these modified MOFs by incubating the crystals with small molecule substrates bearing azide or acetylene groups in the presence of a copper catalyst. H-1 NMR of digested MOF samples showed that up to 50% of the incorporated linkers could be converted to their "clicked" triazole products. Powder X-ray diffraction confirmed that the UiO-67 structure was maintained throughout all transformations. The click reaction efficiency is discussed in context of MOF crystallite size and pore size. As the incorporation of clicked linkers could be controlled by post synthetic exchange, this work introduces a powerful method of quickly introducing orthogonal modifications into known MOF architectures.
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29.
  • Foreman, Mark, 1973, et al. (författare)
  • Synthesis and ligand substitution reactions of κ 4 -B,S,S',S''-ruthenaboratranes
  • 2019
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 48:1, s. 209-219
  • Tidskriftsartikel (refereegranskat)abstract
    • A range of ruthenaboratranes of the form [Ru(CO)L{κ4-B,S,S',S''-B(mt)3}] (mt = N-methylmercaptoimidazolyl) have been prepared either by substitution of the PPh3 ligand in [Ru(CO)(PPh3){κ4-B,S,S',S''-B(mt)3}] by L (L = PMe2Ph, PMe3, P(OMe)3, P(OEt)3, P(OPh)3) or reactions of [RuCl(R)(CO)Ln] (R = Ph, CH[double bond, length as m-dash]CHPh; n = 2, L = PCy3; n = 3, L = P(OMe)3, PMe2Ph) with Na[HB(mt)3].
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30.
  • Gai, Fangyuan, et al. (författare)
  • Mixed anionic surfactant-templated mesoporous silica nanoparticles for fluorescence detection of Fe3
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45, s. 508-514
  • Tidskriftsartikel (refereegranskat)abstract
    • This work demonstrates a novel method for the synthesis of large pore mesoporous silica nanoparticles (MSNs) with a pore diameter of 10.3 nm and a particle diameter of ∼50 nm based on the incorporation of mixed anionic surfactants sodium dodecyl benzene sulfonate (SDBS) and sodium dodecyl sulphate (SDS) as the template in the synthesis process. The dispersity, morphology, pore structure and size of mesoporous nanoparticles were adjusted by changing the molar ratio of two anionic surfactants, the concentration of the co-structure-directing agent (3-aminopropyltrimethoxysilane) and the reaction temperature. The results of synthesis experiments suggested that the formation of large pore MSNs involved a nucleation and growth process. MSNs were post-grafted with a Schiff base moiety for fluorescence sensing of Fe3+ in water. The applicability of functionalized MSNs was demonstrated by selective fluorescence detection of Fe3+ in aqueous media.
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31.
  • Gowda, Vasantha, et al. (författare)
  • DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:48, s. 19473-19484
  • Tidskriftsartikel (refereegranskat)abstract
    • The molecular, crystal, and electronic structures as well as spectroscopic properties of a mononuclear heteroleptic lanthanum(iii) complex with diethyldithiocarbamate and 1,10-phenanthroline ligands (3 : 1) were studied by solid-state 13C and 15N cross-polarisation (CP) magic-angle-spinning (MAS) NMR, X-ray diffraction (XRD), and first principles density functional theory (DFT) calculations. A substantially different powder XRD pattern and 13C and 15N CP-MAS NMR spectra indicated that the title compound is not isostructural to the previously reported analogous rare earth complexes with the space group P21/n. Both 13C and 15N CP-MAS NMR revealed the presence of six structurally different dithiocarbamate groups in the asymmetric unit cell, implying a non-centrosymmetric packing arrangement of molecules. This was supported by single-crystal X-ray crystallography showing that the title compound crystallised in the triclinic space group P1[combining macron]. In addition, the crystal structure also revealed that one of the dithiocarbamate ligands has a conformational disorder. NMR chemical shift calculations employing the periodic gauge including projector augmented wave (GIPAW) approach supported the assignment of the experimental 13C and 15N NMR spectra. However, the best correspondences were obtained with the structure where the atomic positions in the X-ray unit cell were optimised at the DFT level. The roles of the scalar and spin-orbit relativistic effects on NMR shielding were investigated using the zeroth-order regular approximation (ZORA) method with the outcome that already the scalar relativistic level qualitatively reproduces the experimental chemical shifts. The electronic properties of the complex were evaluated based on the results of the natural bond orbital (NBO) and topology of the electron density analyses. Overall, we apply a multidisciplinary approach acquiring comprehensive information about the solid-state structure and the metal-ligand bonding of the heteroleptic lanthanum complex.
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32.
  • Green, Joshua P., et al. (författare)
  • Dithieno[3,2-b:2,3-d]arsole-containing conjugated polymers in organic photovoltaic devices
  • 2019
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry. - 1477-9226 .- 1477-9234. ; 48:20, s. 6676-6679
  • Tidskriftsartikel (refereegranskat)abstract
    • Arsole-derived conjugated polymers are a relatively new class of materials in the field of organic electronics. Herein, we report the synthesis of two new donor polymers containing fused dithieno[3,2-b:2,3-d]arsole units and report their application in bulk heterojunction solar cells for the first time. Devices based upon blends with PC71BM display high open circuit voltages around 0.9 V and demonstrate power conversion efficiencies around 4%.
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33.
  • Green, Joshua P., et al. (författare)
  • Heavier pnictogens - treasures for optical electronic and reactivity tuning
  • 2019
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry. - 1477-9226 .- 1477-9234. ; 48:14, s. 4460-4466
  • Forskningsöversikt (refereegranskat)abstract
    • We highlight recent advances in organopnictogen chemistry contrasting the properties of lighter and heavier pnictogens. Exploring new bonding situations, discovering unprecedented reactivities and producing fascinating opto-electronic materials are some of the most prominent directions of current organopnicogen research. Expanding the chemical toolbox towards the heavier group 15 elements will continue to create new opportunities to tailor molecular properties for small molecule activation/reactivity and materials applications alike. This frontier article illustrates the elemental substitution approach in selected literature examples.
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34.
  • Gründlinger, Petra, et al. (författare)
  • Aggregation of Au(i)-complexes on amorphous substrates governed by aurophilicity
  • 2019
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 48:39, s. 14712-14723
  • Tidskriftsartikel (refereegranskat)abstract
    • In single crystals of 2-naphthylisonitrile-gold(i)-halide (halide = Cl, Br, I) complexes, AuMIDLINE HORIZONTAL ELLIPSISAu distances are found to be significantly shorter than twice the van der Waals radius, indicating attractive interactions between gold atoms in adjacent molecules. In the particular case of the studied 2-naphthylisonitrile-gold(i) complexes, homodimers are the common structural motifs, in which the linearly coordinated gold exhibits a crossed swords arrangement with the Au atoms of two molecules being at the intersection point. The crossed swords motif is preserved upon physical vapour deposition of both the chlorine and bromine derivatives on amorphous substrates like glass and glassy carbon. The determined activation energies of desorption for the chlorine (0.9 eV) and the bromine (1.2 eV) derivative are comparable to that of unsubstituted naphthalene. Using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and ion scattering (RBS), we confirmed the chemical integrity of the molecules in thin films and revealed the orientation of the crossed swords dimers with respect to the substrate surface.
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35.
  • Gupta, Arvind Kumar, et al. (författare)
  • Facile synthesis of silver alkynide cluster and coordination polymers using picolinic acid as a co-ligand
  • 2019
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 48:44, s. 16518-16524
  • Tidskriftsartikel (refereegranskat)abstract
    • We describe five 1D-coordination polymers and two discrete silver clusters consisting of alkynides and picolinic carboxylates as co-ligands. In some cases, DMSO or EtOH further solvated the structural motifs. Utilising the sterically demanding tri-isopropylsilyl acetylene afforded a tridecanuclear cluster that possessed an unprecedented core with a silver center surrounded by six octahedrally arranged silver atoms.
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36.
  • Gutiérrez, Lucía, et al. (författare)
  • Synthesis methods to prepare single- and multi-core iron oxide nanoparticles for biomedical applications
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44:7, s. 2943-2952
  • Tidskriftsartikel (refereegranskat)abstract
    • We review current synthetic routes to magnetic iron oxide nanoparticles for biomedical applications. We classify the different approaches used depending on their ability to generate magnetic particles that are either single-core (containing only one magnetic core, i.e. a single domain nanocrystal) or multi-core (containing several magnetic cores, i.e. single domain nanocrystals). The synthesis of single-core magnetic nanoparticles requires the use of surfactants during the particle generation, and careful control of the particle coating to prevent aggregation. Special attention has to be paid to avoid the presence of any toxic reagents after the synthesis if biomedical applications are intended. Several approaches exist to obtain multi-core particles based on the coating of particle aggregates; nevertheless, the production of multi-core particles with good control of the number of magnetic cores per particle, and of the degree of polydispersity of the core sizes, is still a difficult task. The control of the structure of the particles is of great relevance for biomedical applications as it has a major influence on the magnetic properties of the materials.
  •  
37.
  • Hao, Yan, et al. (författare)
  • Can aliphatic anchoring groups be utilised with dyes for p-type dye sensitized solar cells?
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry. - 1477-9226 .- 1477-9234. ; 45:18, s. 7708-7719
  • Tidskriftsartikel (refereegranskat)abstract
    • A series of novel laterally anchoring tetrahydroquinoline derivatives have been synthesized and investigated for their use in NiO-based p-type dye-sensitized solar cells. The kinetics of charge injection and recombination at the NiO-dye interface for these dyes have been thoroughly investigated using pico-second transient absorption and time-resolved infrared measurements. It was revealed that despite the anchoring unit being electronically decoupled from the dye structure, charge injection occurred on a sub picosecond timescale. However, rapid recombination was also observed due to the close proximity of the electron acceptor on the dyes to the NiO surface, ultimately limiting the performance of the p-DSCs.
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38.
  • Hedberg Wallenstein, Joachim, 1986, et al. (författare)
  • Chemical consequences of pyrazole orientation in RuII complexes of unsymmetric quinoline-pyrazole ligands
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:29, s. 11723-11732
  • Tidskriftsartikel (refereegranskat)abstract
    • A series of homoleptic RuII complexes including the tris-bidentate complexes of a new bidentate ligand 8-(1-pyrazol)-quinoline (Q1Pz) and bidentate 8-(3-pyrazol)-quinoline (Q3PzH), as well as the bis-tridentate complex of bis(quinolinyl)-1,3-pyrazole (DQPz) was studied. Together these complexes explore the orientation of the pyrazole relative to the quinoline. By examining the complexes structurally, photophysically, photochemically, electrochemically, and computationally by DFT and TD-DFT, it is shown that the pyrazole orientation has a significant influence on key properties. In particular, its orientation has noticeable effects on oxidation and reduction potentials, photostability and proton sensitivity, indicating that [Ru(Q3PzH)3]2+ is a particularly good local environment acidity-probe candidate.
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39.
  • Horne, Gregory P., et al. (författare)
  • Effect of chemical environment on the radiation chemistry of N,N-di-(2-ethylhexyl)butyramide (DEHBA) and plutonium retention
  • 2019
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 48:38, s. 14450-14460
  • Tidskriftsartikel (refereegranskat)abstract
    • N,N-di-(2-ethylhexyl)butyramide (DEHBA) has been proposed as part of a hydro-reprocessing solvent extraction system for the co-extraction of uranium and plutonium from spent nuclear fuel, owing to its selectivity for hexavalent uranium and tetravalent plutonium. However, there is a critical lack of quantitative understanding regarding the impact of chemical environment on the radiation chemistry of DEHBA, and how this would affect process performance. Here we present a systematic investigation into the radiolytic degradation of DEHBA in a range of n-dodecane solvent system formulations, where we subject DEHBA to gamma irradiation, measure reaction kinetics, ligand integrity, degradation product formation, and investigate solvent system performance through uranium and plutonium extraction and strip distribution ratios. The rate of DEHBA degradation in n-dodecane was found to be slow (G = -0.31 +/- 0.02 mu mol J(-1)) but enhanced upon contact with the oxidizing conditions of the investigated solvent systems (organic-only, or in contact with either 0.1 or 3.0 M aqueous nitric acid). Two major degradation products were identified in the organic phase, bis-2-ethylhexylamine (b2EHA) and N-(2-ethylhexyl)butyramide (MEHBA), resulting from the cleavage of C-N bonds, and could account for the total loss of DEHBA up to similar to 300 kGy for organic-only conditions. Both b2EHA and MEHBA were also found to be susceptible to radiolytic degradation, having G-values of -0.12 +/- 0.01 and -0.08 +/- 0.01 mu mol J(-1), respectively. Solvent extraction studies showed: (i) negligible change in uranium extraction and stripping with increasing absorbed dose; and (ii) plutonium extraction and retention exhibits complex dependencies on absorbed dose and chemical environment. Organic-only conditions afforded enhanced plutonium extraction and retention attributed to b2EHA, while acid contacts inhibited this effect and promoted significant plutonium retention for the highest acidity. Overall it has been demonstrated that chemical environment during irradiation has a significant influence on the extent of DEHBA degradation and plutonium retention.
  •  
40.
  • Hossain, Kamal, et al. (författare)
  • Syntheses and catalytic oxotransfer actiVIties of oxo molybdenum(VI) complexes of a new aminoalcohol phenolate ligand
  • 2017
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 46:21, s. 7051-7060
  • Tidskriftsartikel (refereegranskat)abstract
    • The new aminoalcohol phenol 2,4-di-tert-butyl-6-(((2-hydroxy-2-phenylethyl)amino)methyl)phenol (H2L) was prepared by a facile solvent-free synthesis and used as a tridentate ligand for new cis-dioxomolybdenum(vi)(L) complexes. In the presence of a coordinating solvent (DMSO, MeOH, pyridine), the complexes crystallise as monomeric solvent adducts while in the absence of such molecules, a trimer with asymmetric MoO→Mo bridges crystallises. The complexes can catalyse epoxidation of cis-cyclooctene and sulfoxidation of methyl-p-tolylsulfide, using tert-butyl hydroperoxide as oxidant.
  •  
41.
  • Huang, Jing, et al. (författare)
  • Covalently linking CuInS2 quantum dots with a Re catalyst by click reaction for photocatalytic CO2 reduction
  • 2018
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 47:31, s. 10775-10783
  • Tidskriftsartikel (refereegranskat)abstract
    • Covalently linking photosensitizers and catalysts in an inorganic-organic hybrid photocatalytic system is beneficial for efficient electron transfer between these components. However, general and straightforward methods to covalently attach molecular catalysts on the surface of inorganic semiconductors are rare. In this work, a classic rhenium bipyridine complex (Re catalyst) has been successfully covalently linked to the low toxicity CuInS2 quantum dots (QDs) by click reaction for photocatalytic CO2 reduction. Covalent bonding between the CuInS2 QDs and the Re catalyst in the QD-Re hybrid system is confirmed by UV-visible absorption spectroscopy, Fourier-transform infrared spectroscopy and energy-dispersive X-ray measurements. Time-correlated single photon counting and ultrafast time-resolved infrared spectroscopy provide evidence for rapid photo-induced electron transfer from the QDs to the Re catalyst. Upon photo-excitation of the QDs, the singly reduced Re catalyst is formed within 300 fs. Notably, the amount of reduced Re in the linked hybrid system is more than that in a sample where the QDs and the Re catalyst are simply mixed, suggesting that the covalent linkage between the CuInS2 QDs and the Re catalyst indeed facilitates electron transfer from the QDs to the Re catalyst. Such an ultrafast electron transfer in the covalently linked CuInS2 QD-Re hybrid system leads to enhanced photocatalytic activity for CO2 reduction, as compared to the conventional mixture of the QDs and the Re catalyst.
  •  
42.
  • Hutchinson, Daniel J., et al. (författare)
  • Supramolecular self-assembly of heterobimetallic complexes : a new N,P-based, selective heteroditopic ligand
  • 2018
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 47:4, s. 1053-1061
  • Tidskriftsartikel (refereegranskat)abstract
    • Pyrimidine-hydrazone and phosphole architectures have been combined to create a new heteroditopic ligand capable of forming heterobimetallic Zn(II)/Pd(II), Pb(II)/Pd(II) and Cu(II)/Pd(II) complexes in high yielding stepwise or one pot reactions. The catalytic activity of these complexes in Heck coupling and Miyaura borylation reactions was investigated.
  •  
43.
  • Johnson, Ben A., et al. (författare)
  • Electrocatalytic water oxidation by a molecular catalyst incorporated into a metal-organic framework thin film
  • 2017
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 46:5, s. 1382-1388
  • Tidskriftsartikel (refereegranskat)abstract
    • A molecular water oxidation catalyst, [Ru(tpy)(dcbpy)(OH2)](ClO4)(2) (tpy = 2,2': 6',2''-terpyridine, dcbpy = 2,2'-bipyridine- 5,5'-dicarboxylic acid) [1], has been incorporated into FTO-grown thin films of UiO-67 (UiO = University of Oslo), by post-synthetic ligand exchange. Cyclic voltammograms (0.1 M borate buffer at pH = 8.4) of the resulting UiO67-[RuOH2]@ FTO show a reversible wave associated with the Ru-III/II couple in the anodic scan, followed by a large current response that arises from electrocatalytic water oxidation beyond 1.1 V vs. Ag/AgCl. Water oxidation can be observed at an applied potential of 1.5 V over the timescale of hours with a current density of 11.5 mu A cm(-2). Oxygen evolution was quantified in situ over the course of the experiment, and the Faradaic efficiency was calculated as 82%. Importantly, the molecular integrity of [1] during electrocatalytic water oxidation is maintained even on the timescale of hours under turnover conditions and applied voltage, as evidenced by the persistence of the wave associated with the Ru-III/II couple in the CV. This experiment highlights the capability of metal organic frameworks like UiO-67 to stabilize the molecular structure of catalysts that are prone to form higher clusters in homogenous phase.
  •  
44.
  • Karmakar, Anirban, 1983, et al. (författare)
  • The synthesis, structure, topology and catalytic application of a novel cubane-based copper(II) metal-organic framework derived from a flexible amido tripodal acid
  • 2015
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44:22, s. 10156-10165
  • Tidskriftsartikel (refereegranskat)abstract
    • A novel chiral metal-organic framework, [Cu-4(HL)(2)(H2O)(4)(MeO)(4)](n) (1), has been successfully synthesized from a tripodal flexible ligand (2S, 2'S, 2 '' S)- 2,2', 2 ''-(benzenetricarbonyltris(azanediyl)) tripropanoic acid (H3L). Compound 1 was characterized by IR and X-ray powder diffraction analysis. The structure was determined by X-ray single crystal diffraction analysis revealing that 1 possesses a 3D network, featuring a tetranuclear cubane-type secondary building block [Cu-4(MeO)(4)](4+), formed via the connection of four metal ions to four methoxide ions. These secondary building blocks are linked by four different HL2- ligands to construct a porous three dimensional framework of the dia topology with one-dimensional channels. Compound 1 also acts as a heterogeneous catalyst for the diastereoselective nitroaldol (Henry) reaction, providing high yields (up to 91%) and good diastereoselectivities under ambient conditions. This catalyst can be recycled without significant loss of activity.
  •  
45.
  • Kawde, Anurag, 1984-, et al. (författare)
  • A microstructured p-Si photocathode outcompetes Pt as a counter electrode to hematite in photoelectrochemical water-splitting
  • 2019
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry. - 1477-9226 .- 1477-9234. ; 48:4, s. 1166-1170
  • Tidskriftsartikel (refereegranskat)abstract
    • Herein, we communicate about an Earth-abundant semiconductor photocathode (p-Si/TiO2/NiOx) as an alternative for the rare and expensive Pt as a counter electrode for overall photoelectrochemical water splitting. The proposed photoelectrochemical (PEC) water-splitting device mimics the "Z"-scheme observed in natural photosynthesis by combining two photoelectrodes in a parallelillumination mode. A nearly 60% increase in the photocurrent density (Jph) for pristine α-Fe2O3 and a 77% increase in the applied bias photocurrent efficiency (ABPE) were achieved by replacing the conventionally used Pt cathode with an efficient, cost effective p-Si/TiO2/NiOx photocathode under parallel illumination. The resulting photocurrent density of 1.26 mA cm−2 at 1.23VRHE represents a new record performance for hydrothermally grown pristine α-Fe2O3 nanorod photoanodes in combination with a photocathode, which opens the prospect for further improvement by doping α-Fe2O3 or by its decoration with co-catalysts. Electrochemical impedance spectroscopy measurements suggest that this significant performance increase is due to the enhancement of the space-charge field in α-Fe2O3. 
  •  
46.
  • Khrizanforov, Mikhail N, et al. (författare)
  • Silica-supported silver nanoparticles as an efficient catalyst for aromatic C-H alkylation and fluoroalkylation
  • 2018
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry. - 1477-9226 .- 1477-9234. ; 47:29, s. 9608-9616
  • Tidskriftsartikel (refereegranskat)abstract
    • The efficient catalysis of oxidative alkylation and fluoroalkylation of aromatic C-H bonds is of paramount importance in the pharmaceutical and agrochemical industries, and requires the development of convenient Ag0-based nano-architectures with high catalytic activity and recyclability. We prepared Ag-doped silica nanoparticles (Ag0/+@SiO2) with a specific nano-architecture, where ultra-small sized silver cores are immersed in silica spheres, 40 nm in size. The nano-architecture provides an efficient electrochemical oxidation of Ag+@SiO2 without any external oxidant. In turn, Ag+@SiO2 5 mol% results in 100% conversion of arenes into their alkylated and fluoroalkylated derivatives in a single step at room temperature under nanoheterogeneous electrochemical conditions. Negligible oxidative leaching of silver from Ag0/+@SiO2 is recorded during the catalytic coupling of arenes with acetic, difluoroacetic and trifluoroacetic acids, which enables the good recyclability of the catalytic function of the Ag0/+@SiO2 nanostructure. The catalyst can be easily separated from the reaction mixture and reused a minimum of five times upon electrochemical regeneration. The use of the developed Ag0@SiO2 nano-architecture as a heterogeneous catalyst facilitates aromatic C-H bond substitution by alkyl and fluoroalkyl groups, which are privileged structural motifs in pharmaceuticals and agrochemicals.
  •  
47.
  • Kondrashov, Mikhail, et al. (författare)
  • Regioselectivity in C-H activation: reagent control in cyclometallation of 2-(1-naphthyl)-pyridine.
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9234 .- 1477-9226. ; 45:2, s. 525-531
  • Tidskriftsartikel (refereegranskat)abstract
    • 2-(1-Naphthyl)-pyridine () possesses sp(2) C-H bonds in both the γ- and δ-positions and is therefore a suitable substrate for studying the cyclometallation selectivity with different reagents and conditions. Such selectivity studies are reported. Based on deuterium-exchange experiments it is concluded that cycloruthenation with RuCl2(p-cymene) dimer is reversible with kinetic and thermodynamic preference for γ-substitution. Electrophilic cycloborylation, on the other hand, shows unusual δ-substitution. The previously published cyclopalladation and cycloauration of the substrate was studied in detail and was shown to be irreversible; they proceed under kinetic control and give γ- and δ-substitution for palladium and gold, respectively.
  •  
48.
  • Kositzki, Ramona, et al. (författare)
  • Electronic and molecular structure relations in diiron compounds mimicking the [FeFe]-hydrogenase active site studied by X-ray spectroscopy and quantum chemistry
  • 2017
  • Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 46:37, s. 12544-12557
  • Tidskriftsartikel (refereegranskat)abstract
    • Synthetic diiron compounds of the general formula Fe-2(mu-S2R)(CO)(n)(L)(6-n) (R = alkyl or aromatic groups; L = CN- or phosphines) are versatile models for the active-site cofactor of hydrogen turnover in [FeFe]-hydrogenases. A series of 18 diiron compounds, containing mostly a dithiolate bridge and terminal ligands of increasing complexity, was characterized by X-ray absorption and emission spectroscopy in combination with density functional theory. Fe K-edge absorption and K beta main-line emission spectra revealed the varying geometry and the low-spin state of the Fe(I) centers. Good agreement between experimental and calculated core-to-valence-excitation absorption and radiative valence-to-core-decay emission spectra revealed correlations between spectroscopic and structural features and provided access to the electronic configuration. Four main effects on the diiron core were identified, which were preferentially related to variation either of the dithiolate or of the terminal ligands. Alteration of the dithiolate bridge affected mainly the Fe-Fe bond strength, while more potent donor substitution and ligand field asymmetrization changed the metal charge and valence level localization. In contrast, cyanide ligation altered all relevant properties and, in particular, the frontier molecular orbital energies of the diiron core. Mutual benchmarking of experimental and theoretical parameters provides guidelines to verify the electronic properties of related diiron compounds.
  •  
49.
  • Kovacs, Daniel, et al. (författare)
  • Highly luminescent lanthanide complexes sensitised by tertiary amide-linked carbostyril antennae
  • 2018
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 47:31, s. 10702-10714
  • Tidskriftsartikel (refereegranskat)abstract
    • Carbostyrils are among the most widely used sensitising antennae for luminescent lanthanides; they afford bright complexes with Eu and Tb, and can also sensitise the emissions of the less commonly used Sm, Dy, Yb and Nd. Systematic studies on the effect of structural variations on the photophysical properties and lanthanide sensitising abilities of carbostyrils can therefore have a large impact. We replaced the secondary amide linker that connects the metal binding site to the antenna with a carboxymethyl-substituted tertiary amide. Eight Tb and Eu complexes were prepared. All had higher lanthanide luminescence quantum yields (phi(Ln)) than their secondary amide analogues; three Tb emitters had phi(Tb) > 40%. Eu complexes had phi(Eu) up to 11.6%. The antenna singlet and triplet excited states are slightly shifted, while the metal coordination sphere is unchanged by the introduction of the carboxymethyl group.
  •  
50.
  • Kovalenko, Oleksandr O., et al. (författare)
  • An electron poor iridium pincer complex for catalytic alkane dehydrogenation
  • 2016
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 45:40, s. 15963-15969
  • Tidskriftsartikel (refereegranskat)abstract
    • A novel electron deficient 4,6-bis(trifluoromethyl)-1,3-phenylene diphosphinite ligand 4 was developed and synthesized. Reaction of Ir precursors with ligand 4 gave chloro(hydride) pincer complex 5, which demonstrated a higher TON in alkane dehydrogenation reactions compared to similar phosphinite based pre-catalysts. The formation of cyclooctene (COE) and tert-butylethylene adducts of the 14e catalysts was also studied and the COE adduct is implicated as the resting state of the catalyst. All compounds were characterized by NMR spectroscopy and, in addition, the molecular structures of key complexes were confirmed by X-ray analysis.
  •  
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