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1.
E. N. Sten V. F. Tarasov A. L. Buchachenko V. A. Grinenko V. A. Ustinov 《Russian Chemical Bulletin》1990,39(5):1075-1075
Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 5, p. 1195, May, 1990. 相似文献
2.
The cation influence on the water molecule in the Li+·H2O, Be2+·H2O, Mg2+·H2O and A13+·H2O complexes has been studied by means of quantum-mechanical ab initio calculations. A number of general trends are noted. (1) The calculated equilibrium water O-H distances increase with increasing binding energies, i.e. in the order Li+, Mg2+, Be2+, Al3+. The H-O-H angles differ by about ±1 ° from the calculated equilibrium angle for the free H2O molecule; the variation has no systematic trend. (2) The electron density redistribution accompanying the change in the internal H2O geometry in these complexes is considerably smaller than the redistribution brought about by the direct influence of the external field. (3) The harmonic O-H stretching force constant decreases with increased cation-water bonding. (4) The qualitative features of the density changes are very similar for the four complexes. The magnitudes of the interactions follow the relation Li+ < Mg2+ < Be2+ Al3+. An increased polarization of the H2O molecule occurs with electron migration from the H atoms towards the O atom and an accumulation of electron charge approximately at the centre of the Men+—O bond, especially in Be2+·H2O and A13+·H2O. An electron deficiency is found in the lone-pair region. 相似文献
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4.
By defining a new rotation group in four dimensions we show that previous phase discrepancies can be accounted for. Furthermore we demonstrate that the new R(4) group is the one to be used in the study of atomic correlation. 相似文献
5.
Sten Andersson Christofer Leygraf Torsten Johnsson 《Journal of solid state chemistry》1975,14(1):78-84
The nature of the defect structure of Ru4Si3 has been studied with electron diffraction and electron microscopy methods. Lattice image pictures, interpreted with histogram analysis, reveal that planar defects of chemical twinning type are common in the crystals. 相似文献
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8.
Hiroto Tachikawa Sten Lunell Christer Trnkvist Anders Lund 《International journal of quantum chemistry》1992,43(4):449-461
A vibrational coupling model to treat the solvation effects in chemical reaction rate calculations is proposed and applied to the intramolecular hydrogen transfer reaction CH3O· → ·CH2OH in the condensed phase. The effect of solvation is taken into account in two ways: (1) the solvent effect on the activation energy of the reaction is simulated by including 39 surrounding water molecules, represented by fractional charges at the assumed atomic positions, in the potential energy surface calculation; and (2) the vibrational couplings between the 10 nearest solvent molecules and the molecules constituting the reaction system are explicitly included in a vibrational frequency calculation. RRKM theory with Miller's tunneling correction included is employed to calculate the rate constants. The effect of solvation causes a significant change in the chemical reaction rate, mainly through a lowering of the activation energy. The vibrational coupling causes a slight increase of the rate constant in the tunneling region by perturbing the vibrational frequencies of the reactant and transition states, which appear in the rate-constant expression, but has little effect at higher temperatures. 相似文献
9.
Chemical fourling on the unit-cell level is introduced as a structure-building operation in the solid state. A chemical fourling structure is achieved when two twin planes are perpendicular to each other. Each fourling unit has infinite extension in only one direction and can be related to a well-known structure type or packing of atoms. The structures of the tetragonal tungsten bronzes MxWO3 and Pd(NH3)4Cl · H2O are presented as examples of chemical fourlings of cubic close packing. The structures of SeO2, Mn2Hg5, and Zr2F7O are shown to be a sequence of chemical fourlings of primitive cubic packing. Chemical fourling units of hexagonal close packing are found in the structures of tetragonal Ti3Sb, α-V3S and Sb6O7(SO4)2. The structures of CuAl2, SeTl, NbTe4, Ti3Sb, and MnU6 all have the same chemical fourling unit. Cr23C6 is described as a bounded chemical fourling of cubic close packing. 相似文献
10.
The stabilities of the complexes formed by silver(I), cadmium(II) and zinc(II) with tri-n-butylamine and tri-n-butylphosphine have been determined in dimethyl sulfoxide (DMSO). For the two latter metal ions, it has also been found that complexes are not formed in appreciable amounts with the triphenyl compounds Ph3X, X = N, P and, in the case of cadmium(II), also As.From these and earlier measurements referring to DMSO as well as aqueous solutions, it was found that the stepwise stability constants increase by roughly one power of ten for each aromatic ring replaced by an aliphatic group, evidently as a consequence of the improved donor properties of the coordinating atoms. Further, for ligands of the same type, the stabilities are always markedly lower in DMSO than in aqueous solution. This is certainly due to the fact that the solvent molecules compete more strongly for the coordination sites in DMSO than in water, as reflected by the larger heats of solvation found in the former solvent for the metal ions concerned. 相似文献