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Ab Initio Study of the Structure and Stability of Thiocarbonates, Thiosilicates, Thionitrates, Thiophosphates, Thioborates, and Thioaluminates L(2)AS(3) and MAS(3) (L = Li, Na; M = Ba, Mg; A = C, Si, N(+), P(+), B(-), Al(-))статья
Информация о цитировании статьи получена из
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Charkin D.O., McKee M.L., Charkin O.P.
- Журнал: Russian Journal of Inorganic Chemistry
- Том: 43
- Номер: 12
- Год издания: 1998
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 1897
- Последняя страница: 1914
- Аннотация: Ab initio MP2/6-31G*//HF/6-31G* + ZPE(HF/6-3]G*) and MP4SDTQ/6-31(+)G*//MP2/6-31G* + ZPE(MP2/6-31G*) calculations of potential energy surfaces (PESs) are performed in the vicinity of their key structures of a series of isoelectronic molecules and ions of lithium and sodium thio salts L(2)AS(3), beryllium and magnesium thio salts MAS(3), and B(2)S(3) and Al(2)S(3) Sulfides with 24 valence electrons (L = Li, Na; M = Be, Mg; A = C, Si, N(+), P(+), B(-), Al(-)). The following structures were found to be the most favorable: the planar C, structure with the disulfide S-S bridge for thionitrates, the bent C(s) structure with one bridging and two terminal sulfur atoms for the thioborate BeB S(3)(-) and MgB S(3)(-) anions and B(2)S(3) and Al(2)S(3) molecules, and the C(2v) structure with the bidentate coordination of the cations to the AS(3)(n-) anion for the other systems. The equilibrium geometrical parameters, relative energies, and decomposition energies of isomers and the frequencies and IR spectral intensities of their normal modes are determined. The effect of electron correlation on the results of calculations is analyzed. The ortho-meta isomerism in thioborates and thioaluminates and deformation and polarization of thio, anions under the effect of alkali and alkaline-earth metals are considered, and the behavior of molecular properties in different series of L(2)AS(3) and MAS(3) salts is followed. The results are compared with those of previous calculations for L(2)AO(3) and MAO(3) oxo salts.
- Добавил в систему: Чаркин Дмитрий Олегович