Electronic structure study of clusters containing triiron metal atoms: QTAIM Approach

Abstract

The bridging Fe-S-Fe, bridging Fe-CO-Fe, and terminal Fe-CO bonds of mono-chalcogenide triiron carbonyl cluster [Fe 3 (CO) 7 (µ 3 -CO)(µ 3 -S)(µ-dppm)][dppm; diphosphine bis(diphenylphosphino)methane] were characterized utilizing the quantum theory of atoms in a molecule (QTAIM) topological analysis. To our knowledge, there are a few studies investigating Fe–Fe and Fe–S bonds using QTAIM topological analysis. Analysis of the Fe1-s1-Fe2-C3-Fe3 moiety, which is the core of the bridged cluster, showed that there is no bonding pathway between the bonding critical point and the Fe atoms. The parameters electron density ρ(r) and its Laplacian ∇ 2ρ(r) calculated for Fe-s and Fe-C showed a pronounced pure σ-bonding of this interaction.