Université de Fribourg

Magnetic anisotropy in ‘scorpionate’ first-row transition-metal complexes: a theoretical investigation

Perić, Marko ; García-Fuente, Amador ; Zlatar, Matija ; Daul, Claude ; Stepanović, Stepan ; García-Fernández, Pablo ; Gruden-Pavlović, Maja

In: Chemistry – A European Journal, 2015, vol. 21, no. 9, p. 3716–3726

In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp−) metal complexes, namely [VTpCl]+, [CrTpCl]+, [MnTpCl]+, [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl]+, [CrTpCl]+, [CoTpCl], and [NiTpCl]...

Université de Fribourg

Polytopal rearrangement of [Ni(acac)₂(py)]: A new square pyramid ⇄ trigonal bipyramid twist mechanism

Daul, Claude ; Niketic, Svetozar ; Rauzy, Cédrick ; Schläpfer, Carl-Wilhelm

In: Chemistry - A European Journal, 2004, vol. 10(3), p. 721-727

The interconversion mechanisms between three idealized polytopal forms (a square pyramid and two trigonal bipyramids) of [M(bidentate)₂(unidentate)] were investigated by an original combination of molecular mechanics (MM) and density functional theory (DFT) approaches. MM was used to model the mechanistic rearrangement path, and DFT to study selected points along this path. The test case was a...