Fe、Co、Ni双齿巯基配合物从头算研究

ab initio Calculations of 1,2-Bidentate Thiolato Complexes of Fe, Co and Ni

运用Gaussian94量子化学程序包，采用LanL2DZ基组，对Fe（Ⅲ）、Co（Ⅲ）、Ni（Ⅱ）与Hmpo（2-巯基氧化吡啶）的双齿配合物Fe（mpo）3、Co（mpo）3、Ni（mpo）2进行从头算研究。讨论这些配合物的稳定性、分子轨道能量、原子电荷分布以及最高占据轨道的特征等，为过渡金属双齿配合物的合成、结构分析及其在酶与蛋白质中的活性部位研究提供一些理论参考．

The ab initio calculations of the transition metal 1,2-bidentate thiolato complexesCo(mpo)3 、 Fe(mpo)3 and Ni(mpo)2 have been performed using the G94W software at Hartree-Fock level and LanL2DZ basis set, which is a double-zeta basis set contammg effective core po-tential (ECP) representations of electrons near the nucler for the third and the post-third rowatoms. The stabilities of the complexes, some frontier orbital energies. the total atomic charges inthese complexes and the compositions of the HOMO have been investigated. The results obtainedmay be useful as references for teh synthesis of the transition metal 1,2-bidentate complexes, themolecufar structure analysis and the study of the active site in the enzymes and protems, etc.