The nature of the chemical bonding in the D3h and C2v isomers of Fe3(CO)12

Abstract

The bonding in the D_3h and C_2v isomers of Fe₃(CO)₁₂ has been studied with two complementary topological approaches, namely the atoms-in-molecules (AIM) theory and the analysis of the electron localization function (ELF). Both methods indicate that the stabilization of the C_2v isomer is mostly due to the presence of two ligands in bridging positions, which take advantage of a rather large electron transfer from the iron atoms. Within the ELF framework, each of these latter ligands is involved in three-center (3c–4e) bonds with the two adjacent iron atoms.