Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes

Abstract

Topological analysis of the electron density distribution functions for 3d metal neutral metallocenes M(C₅H₅)₂ (M = V, Cr, Mn, Fe, Co and Ni) on the basis of DFT calculation [B3PW91 functional and 6-311+G(d,p) basis set] has revealed that the chemical bonding pattern in the Fe, Ni, V, and Mn complexes corresponds to the η⁵-type coordination of C₅H₅ ligands, while Co and Cr metallocenes are characterised by η¹, η² and η³-coordination types, respectively.