Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view

Abstract

The analysis of d6 transition metal (TM)‐ligand (L) interactions between one metallic atom and several carbonyl group ligands complexes [TM (CO)6]q (q net ionic charge) for the transition metal isoelectronic series, TM = Ti, V, Cr, Mn, Fe is presented within the framework of the local and nonlocal topological analysis electron density point of view using its natural decomposition into pairing and unpairing contributions. The driving idea of this analysis is the relationship between the molecular orbital σ‐, π‐donation for the description of the rearrangement and the existence of complex binding interactions of two or four electron over three centers type, (2e‐3c), (4e‐3c). This study reveals the formation of (4e‐3c) complex patterns for the CO‐TM moieties which coexists with π‐donation carried out by the TM.