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

Abstract

A detailed discussion of the potential energy surface of bis(cyclopenta-dienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated usingdensity 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 predictedby group theory. The JT distortion can be expressed as a linear combination of all totallysymmetric 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 seekingthe path of minimal energy of the adiabatic potential energy surface. © 2009 IUPAC.