物理化学学报 >> 1998, Vol. 14 >> Issue (04): 299-304.doi: 10.3866/PKU.WHXB19980403

研究论文 上一篇    下一篇

Fe、Co、Ni双齿巯基配合物从头算研究

郑康成, 饶火瑜, 何峰, 许值涛, 刘汉钦   

  1. 中山大学化学与化学工程学院，广州 510275
  • 收稿日期:1997-07-07 修回日期:1997-09-17 发布日期:1998-04-15
  • 通讯作者: 郑康成

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

Zheng Kang-cheng, Rao Huo-Feng, He Feng, Xu Zhi-Tao, Liu Han-Qin   

  1. School of Chemistry Chemical Engineering,Zhoushan University,Guangzhou 510275
  • Received:1997-07-07 Revised:1997-09-17 Published:1998-04-15
  • Contact: Zheng Kang-cheng

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摘要：

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．

关键词: 从头算, LanL2DZ基组, 双齿巯基配合物, 配合物稳定性, 轨道能量, 原子电荷

Abstract:

 The ab initio calculations of the transition metal 1,2-bidentate thiolato complexes Co(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 containing effective core potential (ECP) representations of electrons near the nucler for the third and the post-third row atoms. The stabilities of the complexes, some frontier orbital energies, the total atomic charges in these complexes and the compositions of the HOMO have been investigated. The results obtained may be useful as references for teh synthesis of the transition metal 1,2-bidentate complexes, the molecufar structure analysis and the study of the active site in the enzymes and protein s, etc.

Key words: Ab initio, LanL2DZ basis set, Bidentate thiolato complex, Complex stability, Orbital energy, Atomic charge