An ab initio study on the chemical bond and reactivity of molybdenum-sulfur clusters with a Mo2OnS4-n (n=1-3) core

被引：2

作者：

Zhang, YF

Wu, LM

Li, JQ ^{[1
]}

Huang, ZX

Zhou, LX

机构：

[1] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

[2] State Key Lab Struct Chem China, Fujian 350002, Peoples R China

来源：

JOURNAL OF CLUSTER SCIENCE | 1999年 / 10卷 / 03期

基金：

中国国家自然科学基金;

关键词：

molybdenum sulfur cluster; ab initio; NBO method; metal-metal bond; reactivities;

D O I：

10.1023/A:1022685228359

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Using the ab initio method and natural bond analysis, the reactivity and chemical bond of dinuclear molybdenum sulfur clusters with Mo(2)OnS(4-n) (n = 1-3) core were studied. The results show that the Mo-Mo bonds in these clusters are significantly affected by the delocalization effects of the multicenter d-p pi and pi(Mo - X-t) bonds, besides the direct interactions between Mo atoms. The substitution reactions of the cluster core are also discussed, and it is indicated thar sulfur atoms have a preference for the bridging sites and the oxygen atoms tend to attach to the terminal sites.

引用

页码：459 / 473

页数：15

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