A theoretical study on the solvolytic reactivity of the [Re 3(μ-Cl 3)Cl 9] n− clusters ( n=3,4) using ab initio and density functional theory calculations

Abstract

The different reactivity of chlorine atom ligands in [Re 3(μ-Cl) 3Cl 9] 3− and [Re 3(μ-Cl) 3Cl 9] 4− is studied with ab initio and density functional theory (DFT) calculations and compared with experimental findings. The results show that a consistent picture can be obtained with reasonably large basis sets and core potentials.