The oxo exchange reaction mechanism of americyl(VI): a density functional theory study

This work concerned the oxo exchange of americyl(VI) ([AmO2](2+)) in alkaline solution by means of B3LYP calculations. Four possible reaction pathways were investigated and compared, which covered the direct intramolecular proton transfer pathway (Path 1 and 2), the pathway via a T-shape [AmO3](aq) intermediate (Path 3), and the binuclear pathway (Path 4). The Path 3 was predicted as the most probable pathway in view of the energetics, the activation energy ( increment G(not equal)) to which was calculated to be 55.7 kJ/mol. The evolution of the Mayer bond order of key bonds were analyzed to assist the understanding of the mechanism.