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]...