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Pure Appl. Chem., 2009, Vol. 81, No. 8, pp. 1397-1411

Published online 2009-07-28

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

Matija Zlatar1,2, Carl-Wilhelm Schläpfer2, Emmanuel Penka Fowe2 and Claude A. Daul2*

1 Center for Chemistry, IHTM, University of Belgrade, Belgrade, Serbia
2 Department of Chemistry, University of Fribourg, Fribourg, Switzerland

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.