用MM2力场模拟手性金属配合物[Co(phen)_2dppz]^(3+)的新方法  

Application of MM2 Force Field to the Simulation of Chiral Metal Complex [Co(phen)_2dppz]^(3+)

作　　者：韩大雄[1] 杨频[1] 

机构地区：[1]山西大学分子科学研究所,太原030006

出　　处：《化学通报》2001年第6期368-371,共4页Chemistry

摘　　要：配位键并非典型价键 ,所以在模拟金属配合物时若模拟方法和参数选取不当 ,将会导致不能成键或构型发散。本文将探讨一种能在微机上用分子力学模拟手性金属配合物的新方法 ,该方法以CsChem3D中MM2为支持力场 ,通过搭建和优化配合物Δ ,Λ [Co(phen) 2 dppz]3+获得其几何构型 。To our knowledge, coordination bond is not a typical value\|bond. If modeling methods and parameter sets are unfitted to relevant structures, that will lead to no\|bonds or scattered structures. In this paper, a new method that can be used to modeling chiral metal complex by molecular mechanics in a PC has been explored. In this new method through the building and energy minimization of chiral metal complexes the optimal conformations are obtained, which is carried out on the base of MM2 force field from Cs Chem3D Package. And then its conformation characteristic values are compared with the literature values or experiment values in order to confirm reliability of the method.

关 键 词：分子力学 MM2力场 分子动力学模拟 手性金属配合物 钴配合物 结构 

分 类 号：O641.4[理学—物理化学]