三种铀酰-Salophen配合物分子结构与振动光谱的理论研究

摘要

In this paper,the molecular structures of three uranyl-Salophen complexes were optimized,and the vibrational frequencies and chemical shifts were also calculated using den-sity 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.%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。