SINDO1 STUDY OF ELECTRONIC-STRUCTURE AND CARBONYL FLUXIONALITY IN FE3(CO)12

被引：10

作者：

LI, J ^{[1
]}

JUG, K ^{[1
]}

机构：

[1] BEIJING UNIV,DEPT CHEM,BEIJING 100871,PEOPLES R CHINA

来源：

INORGANICA CHIMICA ACTA | 1992年 / 196卷 / 01期

关键词：

D O I：

10.1016/S0020-1693(00)82964-3

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure and carbonyl fluxionality of Fe3(CO)12 have been investigated by the semiempirical MO method SINDO1. Based on the calculated bond valence indices, it is pointed out that the electronic structure, due to the different sigma/pi-bonding capacities of bridging and terminal carbonyls and the number of direct M-M bonds, is quite important besides the steric effects for the determination of the ligand geometry in M3(CO)12 type cluster compounds. The calculated energy profiles for three possible terminal-bridging carbonyl exchange mechanisms show that Cotton's mechanism is most probable for carbonyl exchange in solution and Johnson's mechanism is reasonable for solid state. The bond valence indices along these profiles have been studied as well.

引用

页码：89 / 95

页数：7

共 28 条

[1] ON THE RELATIONSHIP BETWEEN CRYSTALLOGRAPHIC DISORDER AND SOLID-STATE DYNAMIC BEHAVIOR IN [FE3(CO)12] AND [CO4(CO)12] [J].