LAUSR

The study of the catalytic activity and activation mechanism of asymmetric uranyl-salophens with α, β-unsaturated aldehydes or α, β-unsaturated ketones, is a research hotspot. In this paper, the complexes of the uranyl–salophen(U-S) modified by unilateral benzene, coordinated with cyclohexenone, cyclopentenone and acrolein, were investigated using density functional theory calculations at the level of B3LYP/6-311G(d, p) basis set. The results showed that the uranyl-salophen(U-S) weakened the large π bond between C = C and C = O of the α, β-unsaturated aldehydes and ketones, making the unsaturated aldehydes and ketones activated. In addition, the molecular-recognition selectivity of the asymmetrical uranyl-salophen for cyclohexenone and cyclopentenone were much higher than for acrolein.