Comparison and study on the asymmetric uranyl—salophen to the single carbonyl molecules

Theoretical study of the asymmetric uranyl−salophen (AUS) on the unsaturated aldehyde or ketone is a focus of present research. This study underlines the complexes of asymmetric uranyl−salophen (as modified by unilateral benzene) to single carbonyl molecules, including formaldehyde, acetone, cyclopentanone, and cyclohexanone, using the density functional theory of quantum chemistry. Our results suggest that the C=O double bond of the single carbonyl molecules is weakened by the asymmetric uranyl−salophen. Both the negative charge of oxygen atoms and the positive charge of carbon atoms from the C=O bond of the single carbonyl have increased, and the binding energies and stability between asymmetric uranyl−salophen and acetone, cyclopentanone, or cyclohexanone were higher than that of formaldehyde. These new findings could be used as an important reference for the study of other complexes that the asymmetric uranyl−salophen to the complex carbonyl molecules.