A comprehensive theoretical view of the bonding in actinide molecular complexes.
While usual atomic population methods give a consistent view of trivalent lanthanide or a uranium-ligand bond, the description of the bonding of americium(III), which is a key element for nuclear fuel processes, is a challenge. Neither experimental data nor theoretical calculations have been able so far to evidence covalency effects in the americium-ligand bond. We show herein that the use of more sophisticated methods based on a topological approach (AIM and ELF) gives a consistent view of such an interaction for the first time, showing a weak covalent back-bonding interaction with the CO ligand.
Petit
Laurence
L
Laboratoire d'Electrochimie et de Chimie Analytique, CNRS UMR-7575, Ecole Nationale Supérieure de Chimie de Paris, 11 rue Pierre et Marie Curie, F-75231 Paris Cedex 05, France.
Joubert
Laurent
L
Maldivi
Pascale
P
Adamo
Carlo
C