Theoretical study on structures of Am(III) carbonate complexes

AbstractIn order to elucidate the coordination structure and bonding properties between Am(III) and carbonate ion (CO32 −), the geometric and electronic structures of the Am(III) carbonate complexes were systematically studied by scalar-relativistic density function theory. The bonding nature between Am atom and ligands was explored by the analyses of the natural bond orbital, quantum theory of atoms-in-molecules and electron localization function. These results indicate that the Am –Oc bonds are σ character with ionic interaction. Thermodynamic analysis shows that [Am(CO3)3(H2O)2]3 − was the most stable complex. This work can provide insight into the coordination and bonding nature of the Am(III) carbonate complexes.
Source: Journal of Radioanalytical and Nuclear Chemistry - Category: Nuclear Medicine Source Type: research