Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function
Publication type: Journal Article
Publication date: 2006-05-01
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
16706413
Physical and Theoretical Chemistry
Abstract
The high-resolution X-ray diffraction analysis of the electron density distribution and plane-wave density functional theory has been applied to estimate the lattice energy and barrier to rotation of a benzene ring in the crystal of (eta(6)-C(6)H(6))(2)Cr. Experimental data made it possible to perform analysis of the metal-(pi-ligand) bond and estimate the nature and energy of weak H...H and H...C intermolecular interactions in the crystal. Summation of the intermolecular H...H and H...C interaction energies makes it possible to reproduce the experimental sublimation enthalpy value with high accuracy.
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Total citations:
90
Citations from 2025:
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(3.33%)
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GOST
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Lyssenko K. A. et al. Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function // Journal of Physical Chemistry A. 2006. Vol. 110. No. 20. pp. 6545-6551.
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Lyssenko K. A., Korlyukov A., Golovanov D. G., Ketkov S. Y., Antipin M. Y. Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function // Journal of Physical Chemistry A. 2006. Vol. 110. No. 20. pp. 6545-6551.
Cite this
RIS
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TY - JOUR
DO - 10.1021/jp057516v
UR - https://doi.org/10.1021/jp057516v
TI - Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function
T2 - Journal of Physical Chemistry A
AU - Lyssenko, Konstantin A.
AU - Korlyukov, Alexander
AU - Golovanov, Denis G.
AU - Ketkov, Sergey Yu.
AU - Antipin, Mikhail Yu.
PY - 2006
DA - 2006/05/01
PB - American Chemical Society (ACS)
SP - 6545-6551
IS - 20
VL - 110
PMID - 16706413
SN - 1089-5639
SN - 1520-5215
ER -
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BibTex (up to 50 authors)
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@article{2006_Lyssenko,
author = {Konstantin A. Lyssenko and Alexander Korlyukov and Denis G. Golovanov and Sergey Yu. Ketkov and Mikhail Yu. Antipin},
title = {Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function},
journal = {Journal of Physical Chemistry A},
year = {2006},
volume = {110},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/jp057516v},
number = {20},
pages = {6545--6551},
doi = {10.1021/jp057516v}
}
Cite this
MLA
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Lyssenko, Konstantin A., et al. “Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function.” Journal of Physical Chemistry A, vol. 110, no. 20, May. 2006, pp. 6545-6551. https://doi.org/10.1021/jp057516v.