The features of the electron density in XeF 5XF 6 (X=P, As, Sb, Bi, V, Nb, Ta) molecules

Abstract

The equilibrium structures of the molecules XeF 5 +XF 6 − (X=P, As, Sb, Bi, V, Nb, Ta) have been established using ab initio self-consistent field calculations. Topological analyses of electron density (ED) and electron localization function have revealed the active reaction center, the presence of which is a reason for the molecules to form the polymolecular structures. The strength of all the bonds in molecules has been estimated by analysis of the ED values at the bond critical points. Estimates of stability, reaction activity and solubility of these compounds are based on comparative analyses of the Xe–F–X bridging fragments.