Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (7): 695-701. Previous Articles     Next Articles

Original Articles

双核簇合物M~2S~2(μ-S)~2(dtp)~2(M=Mo, W)的电子结构及元件组装活性的abinitio研究

陈瑞芝;李隽;刘春万;蔡新华;孟令鹏;郑世钧   

  1. 河北师范学院化学系计算量子化学研究室;中国科学院福建物质结构研究所;河北师范学院化学系计算量子化学研究室
  • 出版日期:1995-07-15 发布日期:1995-07-15

Ab initio studies on electronic structures and unit construction reactivity of dinuclear complexes M~2S~2(μ-S)~2(dtp)~2(M=Mo, W)

CHEN RUIZHI;LI JUAN;LIU CHUNWAN;CAI XINHUA;MENG LINGPENG;ZHENG SHIJUN   

  • Online:1995-07-15 Published:1995-07-15

The electronic structure calculations have been carried out on two binuclear complexes Mo~2S~2(μ-S)~2(dtp)~2 (1), W~2S~2(μ-S)~2(dtp)~2 (2) and their core fragments Mo~2S~4^2^+ (3), W~2S~4^2^+ (4). The calculations were accomplished by using an ab initio quantum chemical method with relativistic effective core potentials. By the analysis of the calculated canonical molecular orbitals and localized molcular orbitals as well as the Mulliken populations, the bonding and electronic characteristics of these complexes have been studied. By virtue of the Generalized Purtubation theory, there activities and mechanism of M~2S~4^2^+ complexes in forming the Cubane-like clusters via [2+2] fasion and the incomplete Cubane-type clusters via [2+1] fashion have been discussed. It is found that there exist three "Reactive Sites" and three "Reactive Regions" with higher electronic densities.

Key words: ACTIVITY, AB INITIO CALCULATION, ASSEMBLING, MOLECULAR ORBITAL METHOD, LOCALIZATION, ELEMENTS

CLC Number: