Computational Simulation and Prediction to the Protonated Uranyl-Salophen Coordination with Cyclohexenone

Abstract

In this study, computer simulation prediction technology was used to establish an interaction model between cyclohexene and protonated small molecules modified uranyl-Salophen. Theoretical simulation research the compounds using Uranyl-Salophen modified by methyl, vinyl and carboxyl-propenyl, with the cyclohexene complexes in vacuum condition, were performed by using density functional theory (DFT) at level with the B3LYP/6-311G*basis set. All of the combination structure is carried out under the same base group, in optimization, infrared spectrum, the binding energy, and the calculation of molecular orbital energy level. The results showed that the capacity and stability of complexes whose Uranyl-Salophen modified by carboxyl-propenyl was strongest, the vinyl followed, and the methyl weakest, and methyl modified even reduce the compounds combining ability.