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

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.