Density functional theory study of the Jahn-Teller effect in cobaltocene
Publication type: Journal Article
Publication date: 2009-07-31
scimago Q2
wos Q3
SJR: 0.426
CiteScore: 3.2
Impact factor: 2.0
ISSN: 00334545, 13653075
General Chemistry
General Chemical Engineering
Abstract
A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.
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26
Total citations:
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Citations from 2025:
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(7.69%)
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GOST
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Zlatar M. et al. Density functional theory study of the Jahn-Teller effect in cobaltocene // Pure and Applied Chemistry. 2009. Vol. 81. No. 8. pp. 1397-1411.
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Zlatar M., Schläpfer C. W., Penka Fowe E., Daul C. A. Density functional theory study of the Jahn-Teller effect in cobaltocene // Pure and Applied Chemistry. 2009. Vol. 81. No. 8. pp. 1397-1411.
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RIS
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TY - JOUR
DO - 10.1351/pac-con-08-06-04
UR - https://doi.org/10.1351/pac-con-08-06-04
TI - Density functional theory study of the Jahn-Teller effect in cobaltocene
T2 - Pure and Applied Chemistry
AU - Zlatar, Matija
AU - Schläpfer, Carl Wilhelm
AU - Penka Fowe, Emmanuel
AU - Daul, Claude A.
PY - 2009
DA - 2009/07/31
PB - Walter de Gruyter
SP - 1397-1411
IS - 8
VL - 81
SN - 0033-4545
SN - 1365-3075
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2009_Zlatar,
author = {Matija Zlatar and Carl Wilhelm Schläpfer and Emmanuel Penka Fowe and Claude A. Daul},
title = {Density functional theory study of the Jahn-Teller effect in cobaltocene},
journal = {Pure and Applied Chemistry},
year = {2009},
volume = {81},
publisher = {Walter de Gruyter},
month = {jul},
url = {https://doi.org/10.1351/pac-con-08-06-04},
number = {8},
pages = {1397--1411},
doi = {10.1351/pac-con-08-06-04}
}
Cite this
MLA
Copy
Zlatar, Matija, et al. “Density functional theory study of the Jahn-Teller effect in cobaltocene.” Pure and Applied Chemistry, vol. 81, no. 8, Jul. 2009, pp. 1397-1411. https://doi.org/10.1351/pac-con-08-06-04.