Solution chemistry of element 106: Theoretical predictions of hydrolysis of group 6 cations Mo, W and Sg

Fully relativistic molecular density-functional calculations of the electro nic structure of hydrated and hydrolyzed complexes have been performed for the group 6 elements Mo, W, and element 106, Sg. By use or the electronic d ensity distribution data, relative values of the free energy changes and co nstants of hydrolysis reactions were defined. The results show hydrolysis o f the cationic species with the formation of neutral molecules to decrease in the order Mo > W > Sg, which is in agreement with experiments for Mo, W, and Sg. For the further hydrolysis process with the formation of anionic s pecies, the trend is reversed: Mo > Sg > W. A decisive energetic factor in the hydrolysis process proved to be a predominant electrostatic metal-ligan d interaction.