Computational insight into asymmetric uranyl-salophen coordinated with cyclohexenone derivatives

Abstract

Uranyl–salophen (U–S) complexes, as modified by unilateral benzene and coordinated with cyclohexenones substituted by methyls or fluorines in E/Z-types, were investigated using density functional theory calculations at the level of B3LYP/6–311G** basis set. The results indicated that the O of substituted cyclohexenones could coordinate with U of the asymmetric U–S complexes. When the C=C bond of cyclohexenones was located upward in the twisted salophen plane, the binding energies of the cyclohexenones to the asymmetric U–S and Wiberg bond indices (WBIs) of carbonyl oxygen to uranium (U–O) were higher than those of the C=C bonds located downward. It could be concluded that when cyclohexenones were coordinated to the asymmetric U–S, the major products would be the complexes in which the C=C bond of cyclohexenones locates upward in the configuration. Binding energies of the E-type substituted cyclohexenones to the asymmetric U–S were higher than those for the Z-type ones.

Keywords:

• Asymmetric uranyl–salophen
• cyclohexenone
• coordination complex
• DFT calculations