Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters
Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters
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DOI：
10.1002/qua.21843
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发表时间：
2008-12-01
影响因子：
2.2
通讯作者：
Yamaguchi, K.
中科院分区：
文献类型：
--
作者：
Kitagawa, Y.;Shoji, M.;Yamaguchi, K.
用UB 3LYP方法研究了半胱氨酸配体中硫原子上的氢键对4Fe-4S团簇的影响。计算结果表明，氢键的存在使SOMO和SUMO的Kohn-Sham轨道能量稳定在1.0eV左右，但几乎不改变SOMO-SUMO能隙、Kohn-Sham轨道形状和Fe离子间的磁相互作用.与氧化态相比，它们还使还原态稳定。此外，氢原子位置上的+01e（e：基本电荷）的点电荷定量地给出了与氢键几乎相同的结果。结果表明，团簇周围氢键的正性环境对4Fe-4s团簇的氧化还原电位有重要影响. (C)2008 Wiley Periodicals，Inc. Int J Quantum Chem 108：2881-2887，2008
The effect of hydrogen bonds attaching to Sulfur atoms of cysteine ligands on 4Fe-4S cluster is examined by using UB3LYP method. Calculated results indicate that an existence of the hydrogen bonds scarcely changes SOMO-SUMO gap, shapes of Kohn-Sham orbitals, and magnetic interactions between Fe ions, although it stabilizes Kohn-sham orbital energies of SOMO and SUMO about 1.0 eV. And they also make a reduced state stable in comparison with an oxidized state. In addition, the point charges of +01e (e: elementary electric charge) at the position of the hydrogen atoms give almost same results to the hydrogen bonds quantitatively. The results suggest that a positive environment from the hydrogen bonds around the clusters is important for a redox potential of 4Fe-4s Clusters. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 2881-2887, 2008