Chemical Bonding in the Complexes XeF_5~+XF_6~-(X = P,As,Sb,and Bi)

摘要

Ab initio quantum-chemical calculations of the complexes XeF_5~+XF_6~-(X = P,As,Sb,and Bi)were performed with the use of relativistic pseudopotentials for heavy atoms and full-electron basis sets.The chemical bonds were characterized by the parameters of critical points(electron density,its Laplacian,total electron energy,and its kinetic and potential components).It was demonstrated that the interaction between the XeF_5~+cation and the XF_6~- anion in XeF_5~+XF_6~- follows a key-lock scheme involving directed interactions of bridging fluorine atoms F_b -> Xe and that the structuring function of the lone electron pair of the Xe atom is to compensate the destabilizing electrostatic interaction between the Xe and X atoms bearing excess positive charges.