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

Konstantin Alexandrovich Lyssenko 1
Konstantin Alexandrovich Lyssenko
, 
Denis Gennadievich Golovanov 2
Denis Gennadievich Golovanov
, 
Mikhail Yuvenal'evich Antipin 1
Mikhail Yuvenal'evich Antipin
10.1070/MC2003v013n05ABEH001836
Published 2003-11-04
Communication , Volume 13, Issue 5, 209-211
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Lyssenko K. A., Golovanov D. G., Antipin M. Y. Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes // Mendeleev Communications. 2003. Vol. 13. No. 5. pp. 209-211.
GOST all authors (up to 50) Copy
Lyssenko K. A., Golovanov D. G., Antipin M. Y. Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes // Mendeleev Communications. 2003. Vol. 13. No. 5. pp. 209-211.
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TY - JOUR
DO - 10.1070/MC2003v013n05ABEH001836
UR - https://mendcomm.colab.ws/publications/10.1070/MC2003v013n05ABEH001836
TI - Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes
T2 - Mendeleev Communications
AU - Lyssenko, Konstantin Alexandrovich
AU - Golovanov, Denis Gennadievich
AU - Antipin, Mikhail Yuvenal'evich
PY - 2003
DA - 2003/11/04
PB - Mendeleev Communications
SP - 209-211
IS - 5
VL - 13
ER -
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@article{2003_Lyssenko,
author = {Konstantin Alexandrovich Lyssenko and Denis Gennadievich Golovanov and Mikhail Yuvenal'evich Antipin},
title = {Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes},
journal = {Mendeleev Communications},
year = {2003},
volume = {13},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1070/MC2003v013n05ABEH001836},
number = {5},
pages = {209--211},
doi = {10.1070/MC2003v013n05ABEH001836}
}
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Lyssenko, Konstantin Alexandrovich, et al. “Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes.” Mendeleev Communications, vol. 13, no. 5, Nov. 2003, pp. 209-211. https://mendcomm.colab.ws/publications/10.1070/MC2003v013n05ABEH001836.

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.

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