Université de Fribourg

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

Zlatar, Matija ; Schläpfer, Carl-Wilhelm ; Penka Fowe, Emmanuel ; Daul, Claude A.

In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411

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...

Université de Fribourg

Density functional study of nitroprusside: Mechanism of the photochemical formation and deactivation of the metastable states

Buchs, M. ; Daul, Claude A. ; Manoharan, P. T. ; Schläpfer, Carl-Wilhelm

In: International Journal of Quantum Chemistry, 2003, vol. 91 (3), p. 418-431

In this article, we present a theoretical investigation about the mechanism of the photochemical formation and deactivation of the metastable states observed in nitroprusside ions. The quantum chemical calculations are based on density functional theory. The peculiar photochemical and photophysical behavior of this molecule has attracted chemists' interest for a while. Due to this interest, many...