二硫代氨基甲酸汞配合物Hg_2(S_2CNR_2)_4几何异构体的量子化学研究  

Quantum Chemistry Study on Geometrical Isomerization of Hydrargyrum(II) Complex with Dithiocarbamate

作　　者：周科[1] 陈世荣[1] 闵锁田[2] 

机构地区：[1]陕西师范大学化学与材料科学学院,陕西西安710062 [2]陕西理工学院化学与环境科学学院,陕西汉中723000

出　　处：《西安文理学院学报（自然科学版）》2007年第2期47-51,共5页Journal of Xi’an University(Natural Science Edition)

摘　　要：采用密度泛函理论(B3LYP)方法,在SDD和6-31G(d)混合基组水平上,对二硫代氨基甲酸汞配合物Hg2(S2CNR2)4进行了从头计算研究,计算出了两种几何异构体.一种结构是C2点群,另一种是Ci点群.进一步计算并对比了两种结构化合物的结构、能量、原子电荷布局规律、一些前沿分子轨道组成,以及化合物的振动光谱.振动频率结果分析,均未出现虚频,说明两种结构都是稳定结构,再结合能量数值分析,两种配合物的能量几乎相等,所以从理论上能得出在实验上都可以合成这两种结构的配合物的结论.With the use of density functional theory （B3LYP） method, and based on 6-31G（d） and SDD, the molecular structure of hydrargyrum complex with dithiocarbamate was studied, with two geometrical isomerizations obtained. One was point group C2, the other was point group C1. Further calculation was carried out to compare their energy, the populations of the atomic net charges in the compound, the composition characteristics of some frontier molecular orbits and vibration spectrum of complex. Both had imaginary vibrations from vibration analysis, which proved that they were steady structures. Energy numerical analysis showed that the energy of the two complexes is almost the same, which provided theoretical foundation to synthesize the two complexes in experiment.

关 键 词：几何异构体 密度泛函理论 点群 振动光谱 

分 类 号：O641[理学—物理化学]