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

K. A. Lyssenko^a, D. G. Golovanov^b, M. Yu. Antipin<sup>a

a</sup> A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation
^b Higher Chemical College of the Russian Academy of Sciences, D.I. Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation

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 M_n 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.

Language: English

DOI: 10.1070/MC2003v013n05ABEH001836

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