Journal article
Density functional theory study of the Jahn-Teller effect in cobaltocene
- Zlatar, Matija 1Center for Chemistry, IHTM, University of Belgrade, Belgrade, Serbia
- Schläpfer, Carl-Wilhelm 2Department of Chemistry, University of Fribourg, Fribourg, Switzerland
- Penka Fowe, Emmanuel 2Department of Chemistry, University of Fribourg, Fribourg, Switzerland
- Daul, Claude A. 2Department of Chemistry, University of Fribourg, Fribourg, Switzerland
Published in:
- Pure and Applied Chemistry. - Walter de Gruyter GmbH. - 2009, vol. 81, no. 8, p. 1397-1411
English
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.
- Language
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- English
- Open access status
- green
- Identifiers
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- DOI 10.1351/pac-con-08-06-04
- ISSN 1365-3075
- Persistent URL
- https://folia.unifr.ch/global/documents/272665
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