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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。
Density functional theory (MPW1PW91) was used to calculate the complexes of zinc dithiocarbamates on the basis of mixed base groups of SDD and 6-31G (d). Two geometrical isomers were calculated. One kind of structure is C2 point group, the other is Ci point group. Further calculations and comparisons of their structures, energies, the laws of the atomic charge, some of the leading molecular orbital compositions, and the vibrational spectra of the compounds. The calculation results show that none of them shows an imaginary frequency, indicating that they are all stable structures, and the energy combined with them is almost equal. Therefore, from the theory, we can conclude that both structural complexes can be synthesized in the laboratory, but each The paper only reports one of them. This dissertation is of great guiding significance in discovering the difference of their experimental conditions.