BROKEN SYMMETRY ANALYSIS OF SPIN COUPLING IN IRON SULFUR CLUSTERS
BROKEN SYMMETRY ANALYSIS OF SPIN COUPLING IN IRON SULFUR CLUSTERS
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DOI：
10.1021/ja00212a003
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发表时间：
1988-02-17
影响因子：
15
通讯作者：
AIZMAN, A
中科院分区：
文献类型：
--
作者：
NOODLEMAN, L;CASE, DA;AIZMAN, A
本文提出了一种从破对称分子正交计算出发，估计含有三个或更多金属位的多核过渡金属配合物的反铁磁耦合常数的方法。通过对[Fe3S4(SH)4]2-的散射波计算，说明了线性和“立方体”3Fe-4S团簇中出现的三个S = 5/2自旋的具体情况。耦合常数的变化趋势与实验数据一致，但计算值通常明显大于观测值。讨论了其他计算方法的应用前景。
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.