Electronic structure and geometries of o-carborane derived cyclic structures [{μ-1,2-(C2B10H10)nMn}Agm]z−, M = {Au, Hg}, n = {3, 4}, m = {0, 1, 2}, z = {n − m, −m}

Abstract

To date, crystal structures of the cyclic mercury complexes [μ-1,2-(C₂B₁₀H₁₀)_nHg_n], with n = {3, 4}, have been found. However, the same structures substituting Hg by Au, which implies a charge z = {−3, −4} for n = {3, 4} respectively, have not been found. In this work, we present geometrical and electronic structure properties of the title structures [μ-1,2-(C₂B₁₀H₁₀)_nM_n]^z−, M = {Au, Hg}, n = {3, 4}, z = {n, 0}, and study the stability of structures with one and two added Ag⁺ ions.