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

Chemical bonding in molecules and complexes containing d-elements based on DFT

Atanasov, Mihail ; Daul, Claude A. ; Penka Fowe, Emmanuel

In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963

Metal–ligand bonding in transition metal halide molecules and complexes with different central ions, oxidations states, and coordination numbers: CrIII X₆³⁻, CrIVX₄, CrIIX₂ (X = F,Cl,Br,I), MIIICl₆³⁻(M = Mo,W), MIII (H₂O)₆³⁺(M = Cr,Co) and Re₂Cl₈²⁻ has...