| 1. |
- Zhang, Shi-Li, et al.
(författare)
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Abnormal anti-Stokes Raman scattering of carbon nanotubes
- 2002
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 66:3
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Tidskriftsartikel (refereegranskat)abstract
- Abnormal anti-Stokes Raman scattering (AASR) was unambiguously observed in carbon nanotubes (CNT's). In contrast to traditional Raman scattering theory, the absolute value of the Raman frequency of the anti-Stokes peak is not the same as that of the corresponding Stokes peak. It was demonstrated that AASR scattering originates from the unique nanoscale cylindrical structure of CNT's that can be considered naturally as a graphite structure with an intrinsic defect from its rolling. The double-resonance Raman scattering theory was applied to interpret the scattering mechanism of the AASR phenomenon successfully and quantitatively.
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| 2. |
- Borge, M. J. G., et al.
(författare)
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Beta-delayed multiparticle emission studies at ISOL-type facilities
- 2004
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Ingår i: Nuclear Physics A. - : Elsevier BV. - 0375-9474. ; 746, s. 243-243
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Konferensbidrag (refereegranskat)abstract
- We report here on the recent beta-decay studies made at ISOL-type Facilities to determine the multiparticle breakup mechanism of excited states in light nuclei by studying them in full kinematics. In particular the results obtained for the A = 9 isobars and the breakup of the 12.7 MeV state in C-12 of unnatural parity are discussed. The breakup of the latter has been debated since more than a decade. Mirror beta transitions in the A = 9 chain are compared and a large asymmetry factor is deduced for the transitions to high excitation energy in Be-9 (11.8 MeV) and B-9 (12.2 MeV) fed in the beta-decay of Li-9 and C-9 respectively. It is shown that the asymmetry is not due to experimental problems or differences in the mechanisms of breakup or in the spin of the states. As no asymmetry is found in the gs to gs transition it must be due to the particular structure of these excited states. The controversy on the breakup mechanism of the 12.7 MeV state is resolved.
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| 3. |
- Bäckström, Stefan, et al.
(författare)
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Crystallization and preliminary studies of the DNA-binding runt domain of AML1.
- 2001
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Ingår i: Acta Crystallogr D Biol Crystallogr. - 0907-4449. ; 57:Pt 2, s. 269-71
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Tidskriftsartikel (refereegranskat)abstract
- The acute myeloid leukaemia 1 (AML1) protein belongs to the Runx family of transcription factors and is crucial for haematopoietic development. The genes encoding Runx1 and its associated factor CBF beta are the most frequent targets for chromosomal rearrangements in acute human leukaemias. In addition, point mutations of Runx1 in acute leukaemias and in the familial platelet disorder FPD/AML cluster within the evolutionary conserved runt domain that binds both DNA and CBF beta. Here, the crystallization of the Runx1 runt domain is reported. Crystals belong to space groups C2 and R32 and diffract to 1.7 and 2.0 A resolution, respectively.
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| 4. |
- Chen, C. N., et al.
(författare)
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Aggregate manganese Schiff base moieties by terephthalate or acetate : Dinuclear manganese and trinuclear mixed metal Mn-2/Na complexes
- 2003
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Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 42:11, s. 3540-3548
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Tidskriftsartikel (refereegranskat)abstract
- A reaction system consisting of terephthalic acid, NaOH, inorganic Mn(II) or Mn(III) salt, and salicylidene alkylimine resulted in dinuclear manganese complexes (salpn)(2)Mn-2(mu-phth)(CH3OH)(2) (1, salpn = N,N'-1,3-propylene-bis(salicylideneiminato); phth = terephthalate dianion), (salen)(2)Mn-2(mu-phth)(CH3OH)(2) (2, salen = N,N'-ethylene-bis(salicylideneiminato)), (salen)(2)Mn-2(mu-phth)(CH3OH)(H2O) (3), and (salen)(2)Mn-2(mu-phth) (4), while the absence of NaOH in the reaction led to a mononuclear Mn complex (salph)Mn(CH3OH)(NO3) (5, salph = N,N'-1,2-phenylene-bis(salicylideneiminato)). In addition, a trinuclear mixed metal complex H{Mn2Na(salpn)(2)(mu-OAc)(2)(H2O)(2)}(OAc)(2) (6) was obtained from the reaction system by using maleic acid instead of terephthalic acid. Five-coordinate Mn ions were found in 4 giving rise to an intermolecular interaction and constructing a one-dimensional linear structure. Antiferromagnetic exchange interactions were observed for 1-3, and a total ferromagnetic exchange of 4 was considered to stem from intermolecular magnetic coupling. H-1 NMR signals of phenolate ring and alkylene (or phenylene) backbone of the diamine are similar to those reported in the literature, and the phth protons are at -2.3 to -10.1 ppm. Studies on structure, bond valence sum analysis, and magnetic properties indicate the oxidation states of the Mn ions in 6 to be +3, which are also indicated by ESR spectra in dual mode. Ferromagnetic exchange interaction between the Mn(III) sites was observed with J = 1.74 cm(-1). A quasireversible redox pair at -0.29V/0.12V has been assigned to the redox of Mn-2(III)/Mn(III)Mn(II), implying the intactness of the complex backbone in solution.
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| 5. |
- Gao, Y. L., et al.
(författare)
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Crystal structure and electrochemical behavior of copper complex with 6-hydroxymethyl-substituted tris(2-pyridylmethyl) amine, CuCl(C19H20N4O) ClO4
- 2004
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Ingår i: Chinese journal of structural chemistry. - 0254-5861. ; 23:11, s. 1262-1265
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Tidskriftsartikel (refereegranskat)abstract
- A Cu(II) complex [CuCl(C19H20N40)]ClO4 1 containing hydroxymethyl substituted TPA (TPA = tris(2-pyridylmethyl)amine) was prepared. It crystallizes in monoclinic, space group P2(1)/c with a = 11.7628(2), b = 13.0083(3), c = 15.11280(10) Angstrom, beta = 108.724(2)degrees, V = 2190.09(7) Angstrom(3), M-r = 518.83, Z = 4, T = 293 (2) K, D-c = 1.574 g/cm(3), mu = 1.280 mm(-1), F(000) = 1060 and S = 1.085. The final R = 0.0543 and wR = 0.1433 for 2693 observed reflections with I >2sigma(I). The penta-coordinated copper (H) complex. assumes an approximate square pyramidal geometry. Cyclic voltammetry measurement of the complex showed a quasi-reversible Cu-II/Cu-I redox couple with E-1/2 -0.467 v and DeltaE = 68 mv.
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| 6. |
- Huang, D. G., et al.
(författare)
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Synthesis, structural characterizations and magnetic properties of a series of mono-, di- and polynuclear manganese pyridinecarboxylate compounds
- 2004
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Ingår i: European Journal of Inorganic Chemistry. - : Wiley. - 1434-1948 .- 1099-1948 .- 1099-0682. ; :7, s. 1454-1464
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Tidskriftsartikel (refereegranskat)abstract
- Seven new manganese(II, III, IV) pyridinecarboxylate compounds (Et4N)[MnCl2(pic)(2)] (1, Hpic = picolinic acid) [MnCl(Pic)(2)(H2O)].H2O (2), [MnCl(pic)(H2O)2](n) (3), [Mn(Pic)(2)](n) (4), [MnCl(pic)](n) (5), [MnCl2(4-C5H4NHCOO)](n) (6) and [Mn2O2(pic)(4)] (7) were synthesized and structurally characterized. The picolinate ligand coordinates to the Mn ion forming a chelating five-membered ring which constructs diverse architectures by various bridging modes, such as mu-Cl, mu(1,1)(-) and mu(1,3)-carboxylate bridges (syn-syn and syn-anti modes). The interaction between the pyridyl rings is discussed, displaying a face-to-face pi-pi stacking for complex 6 and a T-shaped C-H...pi attraction for complex 4. Complex 3 has an infinite zigzag chain structure in which two neighboring Mn ions are linked by a carboxylate bridge in a syn-anti mode. In complex 4, the Mn(pic)(2) fragments are joined to each other by double mu(1,1)-carboxylate bridges, forming a 2D layer structure. Complex 5 contains Mn4O4 square subunits which are connected by double mu-Cl bridges to form a grid-like 2D structure. The isonicotinate complex 6 has a zigzag chain structure containing mixed double mu-Cl and mu(1,3)-carboxylate bridges in a syn-syn mode. Protonation at the pyridyl-N position was found and identified by the IR and magnetic properties of 6. The participation of an oxidizing agent like MnO4- leads to complexes containing higher valent manganese (1, 2 and 7). The IR spectra of these complexes are discussed and found to be consistent with the structural features. The magnetic properties of complexes 4, 5 and 6 have been investigated. Antiferromagnetic coupling interactions were observed and satisfactory fitting results were obtained with J values ranging from -0.63 cm(-1) to -2.35 cm(-1). The magnetic parameters of these complexes, together with the parameters of other Mn complexes with comparable structures, are compared and discussed based on the bridging modes. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004).
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| 7. |
- Huang, D. U., et al.
(författare)
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Synthesis, structural characterization and magnetic properties of 2-pyrazinecarboxylate manganese compounds Mn(pyz)(2)(H2O)(4) and MnCl(pyz)(H2O) (n) (pyz=2-pyrazinecarboxylate)
- 2003
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Ingår i: Inorganica Chimica Acta. - 0020-1693 .- 1873-3255. ; 353, s. 284-291
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Tidskriftsartikel (refereegranskat)abstract
- Two pyz complexes [Mn(pyz)(2)(H2O)(4)] (1) and [MnCl(pyz)(H2O)] (2) have been synthesized and structurally characterized. Complex 1 contains an eight-coordinate Mn(II) ion with square anti-prismatic geometry. The extensive intermolecular hydrogen-bonding interactions of O-carboxyl...H-O-aqua correlate the complex molecules, forming 2D polymeric layer structure. The structure of complex 2 contains 1D Mn/pyz chains, which link to each other by double mu(2)-Cl bridges to form 2D layer with Mn...Mn distance of 3.664 Angstrom. Hydrogen-bonding interactions of O-carboxyl...H-O-aqua are found between the layers to correlate the 2D layers to form a 3D framework. In addition, the variable temperature magnetic susceptibilities of complex 2 were measured and weak ferromagnetic exchange interactions between the neighboring magnetic species were found with J = 0.42 cm(-1).
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| 8. |
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| 9. |
- Huang, X., et al.
(författare)
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Full dimensional quantum calculations of vibrational energies of H5O2
- 2003
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 107:37, s. 7142-7151
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Tidskriftsartikel (refereegranskat)abstract
- The full dimensional (15 degrees-of-freedom) quantum calculations of vibrational energies of H5O2+ are reported using the global potential energy surface (OSS) of Ojamäe et al. (J. Chem. Phys. 1998, 109, 5547). One set of calculations uses the diffusion Monte Carlo (DMC) method with a highly flexible initial trial wave function. This method is limited to the ground vibrational state, but produces what we believe is a highly accurate, benchmark energy and wave function for that state. The DMC wave function is analyzed to identify coordinates that are strongly correlated in zero-point fluctuations. A simple harmonic model is developed to elucidate the energetic consequences of these correlations. The other set of calculations is based on the code MULTIMODE, which does configuration interaction (CI) calculations using a basis determined from a vibrational self-consistent field (VSCF) Hamiltonian, but which uses a representation of the potential with mode coupling limited to a maximum of four modes. Good agreement is obtained between the DMC and the CI MULTIMODE energies for the ground vibrational state. When less sophisticated theoretical treatments are applied, either variational Monte Carlo or vibrational self-consistent field, fairly large errors are found. Vibrationally excited-state energies obtained with MULTIMODE are also reported.
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| 10. |
- Huang, Z. L., et al.
(författare)
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Novel heterocycle-based organic molecules with two-photon induced blue fluorescent emission
- 2003
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Ingår i: Journal of Materials Chemistry. - : Royal Society of Chemistry (RSC). - 0959-9428 .- 1364-5501. ; 13:4, s. 708-711
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Tidskriftsartikel (refereegranskat)abstract
- Two-photon absorption and two-photon induced blue emission characteristics of a series of heterocycle-based organic molecules are investigated experimentally and by quantum-chemical computations. The molecules consist of a typical A-pi-A' structure, where heterocycle, styryl and formyl groups are employed as A, pi-conjugated and A' moieties, respectively. Experimental results indicate that significant enhancements in the blue emission efficiency and two-photon absorption cross-sections can be achieved by replacing S and O atoms with an N atom in the heterocycle acceptor moiety, which is also supported by the quantum-chemical computations. Additionally, larger two-photon absorption cross-sections can be obtained by choosing appropriate solvents, as indicated by the computations.
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