THEORETICAL-STUDY ON COORDINATION OF CS2 TO 3RD ROW METAL ATOMS (M=CA-MN, CU, ZN)

被引：2

作者：

JEUNG, GH ^{[1
]}

机构：

[1] UNIV LOUIS PASTEUR STRASBOURG 1,INST LE BEL,CHIM QUANT LAB,CNRS,UPR 139,F-67000 STRASBOURG,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 237卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00274-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Bond strengths, stable geometries, and electron distributions in the lowest states of MCS(2) (M = Ca, Sc, Ti, V, Cr, Mn, Cu, Zn) are compared with the MCO(2) molecules by ab initio calculations. All the MCS(2) molecules except ZnCS2 are shown to be stable with respect to dissociation into M + CS2. One metal valence electron is transferred to the CS, group, which is essentially localized at the carbon atom. M-CS2 bond strengths are found to decrease in the order TiCS2 > VCS2 > MnCS2 > ScCS2 approximate to CaCS2 greater than or similar to 1 CrCS2 approximate to CuCS2 > ZnCS2. The stability order for geometry is eta(SCS)(3) > eta(CS)(2) > eta(C)(1) > eta(S)(1).

引用

页码：65 / 71

页数：7

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