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Sökning: hsv:(NATURVETENSKAP) hsv:(Kemi) > Uppsala universitet

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1.
  • Nicholls, Ian A., et al. (författare)
  • Rational design of biomimetic molecularly imprinted materials : theoretical and computational strategies for guiding nanoscale structured polymer development
  • 2011
  • Ingår i: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 400:6, s. 1771-1786
  • Forskningsöversikt (refereegranskat)abstract
    • In principle, molecularly imprinted polymer science and technology provides a means for ready access to nano-structured polymeric materials of predetermined selectivity. The versatility of the technique has brought it to the attention of many working with the development of nanomaterials with biological or biomimetic properties for use as therapeutics or in medical devices. Nonetheless, the further evolution of the field necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. The rapid growth in computer power and software over the past decade has opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.
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2.
  • Sun, Bing, et al. (författare)
  • Ion transport in polycarbonate based solid polymer electrolytes : experimental and computational investigations
  • 2016
  • Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 18:14, s. 9504-9513
  • Tidskriftsartikel (refereegranskat)abstract
    • Among the alternative host materials for solid polymer electrolytes (SPEs), polycarbonates have recently shown promising functionality in all-solid-state lithium batteries from ambient to elevated temperatures. While the computational and experimental investigations of ion conduction in conventional polyethers have been extensive, the ion transport in polycarbonates has been much less studied. The present work investigates the ionic transport behavior in SPEs based on poly(trimethylene carbonate) (PTMC) and its co-polymer with epsilon-caprolactone (CL) via both experimental and computational approaches. FTIR spectra indicated a preferential local coordination between Li+ and ester carbonyl oxygen atoms in the P(TMC20CL80) co-polymer SPE. Diffusion NMR revealed that the co-polymer SPE also displays higher ion mobilities than PTMC. For both systems, locally oriented polymer domains, a few hundred nanometers in size and with limited connections between them, were inferred from the NMR spin relaxation and diffusion data. Potentiostatic polarization experiments revealed notably higher cationic transference numbers in the polycarbonate based SPEs as compared to conventional polyether based SPEs. In addition, MD simulations provided atomic-scale insight into the structure-dynamics properties, including confirmation of a preferential Li+-carbonyl oxygen atom coordination, with a preference in coordination to the ester based monomers. A coupling of the Li-ion dynamics to the polymer chain dynamics was indicated by both simulations and experiments.
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3.
  • Wiklander, Jesper G., 1974-, et al. (författare)
  • Towards a synthetic avidin mimic
  • 2011
  • Ingår i: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 400:5, s. 1397-1404
  • Tidskriftsartikel (refereegranskat)abstract
    • A series of streptavidin-mimicking molecularly imprinted polymers has been developed and evaluated for their biotin binding characteristics. A combination of molecular dynamics and NMR spectroscopy was used to examine potential polymer systems, in particular with the functional monomers methacrylic acid and 2-acrylamidopyridine. The synthesis of copolymers of ethylene dimethacrylate and one or both of these functional monomers was performed. A combination of radioligand binding studies and surface area analyses demonstrated the presence of selectivity in polymers prepared using methacrylic acid as the functional monomer. This was predicted by the molecular dynamics studies showing the power of this methodology as a prognostic tool for predicting the behavior of molecularly imprinted polymers.
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4.
  • Andersson, Hanna, 1979, et al. (författare)
  • Photochemically Induced Aryl Azide Rearrangement: Solution NMR Spectroscopic Identification of the Rearrangement Product
  • 2017
  • Ingår i: Journal of Organic Chemistry. - : American Chemical Society (ACS). - 0022-3263 .- 1520-6904. ; 82:3, s. 1812-1816
  • Tidskriftsartikel (refereegranskat)abstract
    • Photolysis of ethyl 3-azido-4,6-difluorobenzoate at room temperature in the presence of oxygen results in the regioselective formation of ethyl 5,7-difluoro-4-azaspiro[2.4]hepta-1,4,6-triene-1-carboxylate, presumably via the corresponding ketenimine intermediate which undergoes a photochemical four-electron electrocyclization followed by a rearrangement. The photorearrangement product was identified by multinuclear solution NMR spectroscopic techniques supported by DFT calculations.
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5.
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6.
  • Edhborg, Fredrik, 1990, et al. (författare)
  • Singlet Energy Transfer in Anthracene-Porphyrin Complexes: Mechanism, Geometry, and Implications for Intramolecular Photon Upconversion
  • 2019
  • Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-5207 .- 1520-6106. ; 123:46, s. 9934-9943
  • Tidskriftsartikel (refereegranskat)abstract
    • In this work we show that the mechanism for singlet excitation energy transfer (SET) in coordination complexes changes upon changing a single atom. SET is governed by two different mechanisms; Förster resonance energy transfer (FRET) based on Coulombic, through-space interactions, or Dexter energy transfer relying on exchange, through-bond interactions. On the basis of time-resolved fluorescence and transient absorption measurements, we conduct a mechanistic study of SET from a set of photoexcited anthracene donors to axially coordinated porphyrin acceptors, revealing the effect of coordination geometry and a very profound effect of the porphyrin central metal atom. We found that FRET is the dominating mechanism of SET for complexes with zinc-octaethylporphyrin (ZnOEP) as the acceptor, while Dexter energy transfer is the dominating mechanism of SET in a corresponding ruthenium complex (RuOEP). In addition, by analyzing the coordination geometry of the complexes and its temperature dependence, the binding angle potential energy of axially coordinated porphyrin complexes could be estimated. The results of this study are of fundamental importance and are discussed with respect to the consequences for developing intramolecular triplet-Triplet annihilation photon upconversion in coordination complexes.
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7.
  • Ubhayasekera, Sarojini J. K. A., et al. (författare)
  • Assessment of Sterol Oxidation in Oils Recovered from Exhausted Bleaching Earth by Coupled Capillary Column GC and GC–MS Methods
  • 2012
  • Ingår i: Journal of the American Oil Chemists Society. - : Wiley. - 0003-021X .- 1558-9331. ; 89:8, s. 1427-1433
  • Tidskriftsartikel (refereegranskat)abstract
    • Cholesterol and phytosterols are generally present in foods at ppm levels and they can generate many oxidation products, i.e. oxysterols. The oxysterols comprise only a small percentage of unoxidized sterols. Reliable quantitative data on these compounds requires reasonably good separation by capillary column GC. The present study attempts to overcome the difficulties involved in separating many common oxysterols generated from cholesterol, brassicasterol, campesterol, stigmasterol, and sitosterol by coupling two high-resolution GC capillary columns. The columns, DB-17MS and DB-35MS, were coupled separately to a DB-5MS column. Total separation time of the authentic samples of oxysterols was 41 min for the DB-35MS/DB-5MS and 44 min for the DB-17MS/DB-5MS coupled columns. Two oil samples EBE1 and EBE2 extracted from exhausted bleaching earth collected from Europe were analyzed for oxysterol content by using these column combination systems. Both systems showed similar quantitative results; the total levels of oxysterols in these samples ranged from 2 to 3 mg/100 g. The prominent oxysterols were as follows: 7α-hydroxysterols (0.29–0.49 mg/100 g), 7β-hydroxysterols (0.13–0.68 mg/100 g) and 7-ketosterols (0.63–0.69 mg/100 g).
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8.
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9.
  • Gogoi, Neeha, et al. (författare)
  • Silyl-Functionalized Electrolyte Additives and Their Reactivitytoward Lewis Bases in Li-Ion Cells br
  • 2022
  • Ingår i: Chemistry of Materials. - : American Chemical Society (ACS). - 1520-5002 .- 0897-4756. ; 34:8, s. 3831-3838
  • Tidskriftsartikel (refereegranskat)abstract
    • Silyl groups are included in a wide range of electrolyteadditives to enhance the performance of state-of-the-art Li-ion batteries. Arecognized representative thereof is tris-(trimethylsilyl)phosphate(TMSPa) which, along with the similarly structured phosphite, has beenat the center of numerous electrolyte studies. Even though the silyl grouphas already been widely reported to be specifically reactive towardsfluorides, herein, a reactivity towards several Lewis bases typically found inLi-ion cells is postulated and investigated with the aim to establish a moresimplified and generally applicable reaction mechanism thereof. Bothgaseous and electrolyte soluble reactants and products are monitored bycombining nuclear magnetic resonance and injection cell-coupled massspectrometry. Experimental observations are supported by computationalmodels. The results clearly demonstrate that the silyl groups react withwater, hydroxide, and methoxide and thereby detach in a stepwise fashion from the central phosphate in TMSPa. Intermolecularinteraction between TMSPa and the reactants likely facilitates dissolution and lowers the free energy of reaction. Lewis bases are wellknown to trigger side reactions involving both the Li-ion electrode and electrolyte. By effectively scavenging these, the silyl group canbe explained to lower cell impedance and prolong the lifetime of modern Li-ion batteries.
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10.
  • Nyandoro, Stephen S., 1975, et al. (författare)
  • N-Cinnamoyltetraketide Derivatives from the Leaves of Toussaintia orientalis
  • 2015
  • Ingår i: Journal of natural products. - : American Chemical Society (ACS). - 0163-3864 .- 1520-6025. ; 78:8
  • Tidskriftsartikel (refereegranskat)abstract
    • Seven N-cinnamoyltetraketides (1–7), including the new Z-toussaintine E (2), toussaintine F (6), and toussaintine G (7), were isolated from the methanol extract of the leaves of Toussaintia orientalis using column chromatography and HPLC. The configurations of E-toussaintine E (1) and toussaintines A (3) and D (5) are revised based on single-crystal X-ray diffraction data from racemic crystals. Both the crude methanol extract and the isolated constituents exhibit antimycobacterial activities (MIC 83.3–107.7 μM) against the H37Rv strain of Mycobacterium tuberculosis. Compounds 1, 3, 4, and 5 are cytotoxic (ED50 15.3–105.7 μM) against the MDA-MB-231 triple negative aggressive breast cancer cell line.
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