Université de Fribourg

DFT-based studies on the Jahn-Teller effect in 3D hexacyanometalates with orbitally degenerate ground states

Atanasov, Mihail ; Comba, Peter ; Daul, Claude A. ; Hauser, Andreas

In: The Journal of Physical Chemistry A, 2007, vol. 111, no. 37, p. 9145 -9163

The topology of the ground-state potential energy surface of M(CN)₆ with orbitally degenerate ²T2g (M = TiIII (t2g¹), FeIII and MnII (both low-spin t2g⁵)) and ³T1g ground states (M = VIII (t2g²), MnIII and CrII (both low-spin t2g⁴)) has been studied...

Université de Fribourg

Preparation and characterization of 3-(4,5-ethylenedithio-1,3-dithiol-2-ylidene)naphthopyranone: a luminescent redox-active donor–acceptor compound

Dolder, Stefan ; Liu, Shi-Xia ; Guégano, Xavier ; Atanasov, Mihail ; Daul, Claude A. ; Leiggener, Claudia ; Hauser, Andreas ; Neels, Antonia ; Decurtins, Silvio

In: Tetrahedron, 2006, vol. 62, no. 48, p. 11106-11111

A new 1,3-dithiol-2-ylidene substituted naphthopyranone 2 has been synthesized and characterized. UV–vis spectroscopic and cyclic voltammetry results, interpreted on the basis of density functional theory, show that 2 displays an intramolecular charge-transfer transition and acts like a donor–acceptor (D–A) system. Furthermore, a weak fluorescence originating from the excited...

Université de Fribourg

DFT study of mixed-valent Mn(II/III) hexacyanide clusters

Daul, Claude ; Rauzy, Cédrick ; Decurtins, Silvio ; Franz, Patrick ; Hauser, Andreas

In: International Journal of Quantum Chemistry, 2005, vol. 101, no. 6, p. 753-760

The cubic Prussian blue analogue Mn³[Mn(CN)₆]₂·15H₂O, which has the advantage of being transparent and magnetic (TN = 35 K) at the same time, has been investigated by density functional theory (DFT) calculations. The three-dimensional structure is built of MnII ions linked to MnIII ions by μ-bridging cyanides, to form a crystal structure,...