Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster
Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster
复制标题
DOI：
10.1002/qua.21016
复制
发表时间：
2007-01-01
影响因子：
2.2
通讯作者：
Yamaguchi, Kizashi
中科院分区：
文献类型：
--
作者：
Shoji, Mitsuo;Koizumi, Kenichi;Yamaguchi, Kizashi
The nature of chemical bonds in a ferredoxin-type [2Fe-2S] cluster has been investigated on the basis of natural orbitals and several bond indices developed in Parts I and II of this study. The broken-symmetry hybrid density functional theory (BS-HDFT) with spin projection approach has been applied to elucidate the natural orbitals and occupation numbers for a model compound [Fe2S2(SCH3)(4)] (1), which is used to calculate the indices. The molecular structure, vibration frequencies, electronic structures, and magnetic properties in both oxidized and reduced forms of 1 have been calculated and compared with the experimental values. The optimized molecular structures after approximate spin projection have been in good agreement with experimental data. The structure changes upon one-electron reduction have been slight (
