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Density functional theory study of the Jahn–Teller effect in cobaltocene

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Matija Zlatar, Carl-Wilhelm Schläpfer, Emmanuel Penka Fowe, Claude Daul,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
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Original article (peer-reviewed)

Journal Pure and Applied Chemistry
Volume (Issue) Pure and Applied Chemistry 81(8): 1397-1411, 2009
Page(s) 1397 - 1411
Title of proceedings Pure and Applied Chemistry


A detailed discussion of the potential energy surface of bis(cyclopenta- dienyl)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.