双核铁硫和钼铁硫配合物的电子结构研究  

A Study of Electronic Structures on the Bimetallic Fe-S and Mo-Fe-S Complexes

作　　者：林性如[1] 兰瑞芳[1] 

机构地区：[1]福建师范大学实验中心

出　　处：《福建师范大学学报（自然科学版）》1992年第2期53-59,共7页Journal of Fujian Normal University：Natural Science Edition

摘　　要：本文应用SCC—EHMO方法研究了3个含桥硫双金属配合物[Fe_2S_2(NO)_1]^(2-)、[(NO)_2FeS_2MoS_2]^(2-)和[Cl_2FeS_2MoS_2]^(2-)的电子结构。根据计算所得的分子轨道能级、特征和Mulliken重叠集居等数据,对其成键性质进行了详细的分析。探讨了桥硫及端基配体对形成配合物的重要作用以及对金属—金属间相互作用的影响。The electronic structures of three bridge sulfur bimetallic complexes have been studied by using the SCC-EHMO method, and the bonding properties are analyzed in detail on the basis of MO energies, MO characters and Mulliken overlap 1opulations. The important role of the bridge sulfur and terminal ligand for the formation of complexes and the effect of bridge sulfur and terminal ligand on the metal-metal bonding have been noted.

关 键 词：配合物 电子结构 铁硫 钼铁硫 EHMO 

分 类 号：O641.4[理学—物理化学]