三种铀酰-Salophen配合物分子结构与振动光谱的理论研究

Theoretical Study on Molecular Structure and Vibrational Spectra of Three Uranyl-Salophen Complexes

摘要: 采用密度泛函理论（DFT）中的B3LYP方法，在6-31G、6-31G**、6-311G**三种基组水平上，对三种铀酰-Salophen配合物的分子结构进行优化，计算了它们的振动频率和化学位移，并对得到的几何构型、电子结构、红外光谱、热力学性质和化学位移进行了讨论分析。

Abstract: In this paper, the molecular structures of three uranyl-Salophen complexes were optimized, and the vibrational frequencies and chemical shifts were also calculated using density functional theory (DFT) methods at B3LYP/6-31G, 6-31G**, 6-311G** levels. The geo-metries, electronic structure, IR spectrum, thermodynamic properties and chemical shifts were discussed and analyzed.