二硫代氨基甲酸锌异构体的理论研究  

A theoretical study on the geometrical isomerization of zinc(Ⅱ)complexes with dithiocarbamate

作　　者：周科[1] 闵锁田[1] 赖普辉[1] 赵蔡斌[1] 杨琦[1] 

机构地区：[1]陕西理工学院化学与环境科学学院,陕西汉中723000

出　　处：《计算机与应用化学》2010年第11期1566-1570,共5页Computers and Applied Chemistry

基　　金：陕西省教育厅资助项目(09JK377);陕西理工学院资助项目(SLGQD0718)

摘　　要：采用密度泛函论(MPW1PW91),在SDD和6-31G(d)混合基组水平上,从头计算二硫代氨基甲酸锌的配合物,计算出2种几何异构体。一种结构是C2点群,另一种是Ci点群。进一步计算和对比了他们的结构、能量、原子电荷布居规律、一些前沿分子轨道组成、以及化合物的振动光谱。计算结果表明:均未出现虚频,说明他们都是稳定结构,再结合他们的能量几乎相等,所以从理论可以得出这样的结论:2种结构配合物都可以在实验室合成,但是每篇论文只报道其中的1种结构。本论文在发现他们实验条件的差异具有重要指导意义。All geometry optimizations have been carried out by density functional theory（MPW1PW91）methods to study the molecular structure of zinc complexes with dithiocarbamate with the 6-31G（d）and SDD basis bets.Two kinds of geometrical isomerizations have been computed.One is point group C2,the other is point group Ci.The energy,the populations of the atomic net charges in the complexes,the composition characteristics of some frontier molecular orbitals and vibration spectrum of complexes have been calculated and compared between the two kinds of structure.Two geometrical isomerizations have not imaginary vibration,which proves that they are steady structure.It is most important that the energy of the two complexes is almost alike,which provides theory foundation to synthesize the two kinds of geometrical isomerizations in experiment.But they are not reported in the same time.The research has important significance for finding difference of experimental condition between them.

关 键 词：锌配合物 几何异构体 密度泛函理论 点群 振动光谱 

分 类 号：O641.12[理学—物理化学]