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.
Document Type:
Article
Language: English
Citation:
K. A. Lyssenko, D. G. Golovanov, M. Yu. Antipin, “Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes”, Mendeleev Commun., 13:5 (2003), 209–211
Linking options:
https://www.mathnet.ru/eng/mendc4026
https://www.mathnet.ru/eng/mendc/v13/i5/p209
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