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采用密度泛函理论(B3LYP),在SDD和6-31G(d)混合基组水平上,研究二硫代氨基甲酸镉配合物的从头计算,算出两种几何异构体。一种是C_2点群,另一种是C_i点群。进而比较了两种几何异构体的结构、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。结果:从结构上看计算数据与实验数据符合较好,从振动频率来看,均未出现虚频,说明两种结构都稳定。有意义的是两种配合物的能量几乎相等,所以从理论可以得出这样的结论:这两种结构配合物都可以在实验室合成,然而实验报道的仅是后一种结构的配合物。
Density functional theory (B3LYP) was used to study the ab initio calculations of cadmium dithiocarbamates at the mixed base group level of SDD and 6-31G (d) to calculate the two geometrical isomers. One is C 2 point group, the other is C_i point group. Furthermore, the structures, energies, the laws of the atomic charge, the frontier molecular orbital composition, and the vibrational spectra of the compounds were compared. Results: From the structural point of view, the calculated data are in good agreement with the experimental data. From the vibration frequency, no virtual frequency appears, indicating that both structures are stable. It is significant that the energies of the two complexes are almost equal, so from the theory it can be concluded that both of these structural complexes can be synthesized in the laboratory, yet the experiment reports only the complexes of the latter one.