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

摘要

The different reactivity of chlorine atom ligands in [Re-3,(mu-Cl)(3)Cl-9](3-) and [Re-3(mu-Cl)(3)Cl-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. (C) 2003 Elsevier Science B.V. All rights reserved. [References: 24]