BROKEN SYMMETRY ANALYSIS OF SPIN COUPLING IN IRON SULFUR CLUSTERS

被引：239

作者：

NOODLEMAN, L ^{[1
]}

CASE, DA ^{[1
]}

AIZMAN, A ^{[1
]}

机构：

[1] UNIV TECN FEDERICO SANTA MARIA, VALIPARAISO, CHILE

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1988年 / 110卷 / 04期

关键词：

D O I：

10.1021/ja00212a003

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a method to estimate antiferromagnetic coupling constants for polynuclear transition-metal complexes containing three or more metal sites, starting from broken symmetry molecular oribtal calculations. The specific case of three S = 5/2 spins that occurs in linear and "cubane" 3Fe-4S clusters is illustrated through scattered wave calculations on [Fe3S4(SH)4]2-. The trends in coupling constants agree with experimental data, but computed values are generally significantly larger than those observed. Prospects for other calculations that use this method are discussed.

引用

页码：1001 / 1005

页数：5

共 46 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON ACTIVE-SITE MODELS FOR 4-FE, 4-S IRON SULFUR PROTEINS [J].