Quantum chemical predictions of properties and experimental behaviour of elements 106, 107, and 108

Abstract

Fully relativistic Density-Functional calculations have been performed for group 7 MO3Cl (M=Tc, Re, and element 107, Bh), for group 8 tetroxides MO4(M=Ru, Os, and element 108, Hs), and for various aqueous complexes of group 6 elements Mo, W, and element 106, Sg. The electronic structure analysis has shown the transactinide compounds to be very similar to those of the lighter homologs in the respective chemical groups with the covalence increasing with increasing atomic number. Results have shown BhO3Cl to have a trend in volatility in line with that of the lighter homologs in the group. Hydrolysis of element 106 with the formation of anionic oxo-complexes has, however, a reversed trend, so that hydrolysis decreases in the order Mo>Sg>W.