| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5388142 | Chemical Physics Letters | 2008 | 6 Pages |
Abstract
We investigated the magnetic properties of a series of dinickel(II) complexes with hexaaza-dithiophenolate ligand [(L)Ni2(μ-Lâ²)]n+ bridged by Lâ²=N3-,BH4-,NO2-, acetato, benzoato and pyridazine using density functional theory calculations. We show that the experimental observed behavior can be understood with help of the Hay-Thibeault-Hoffmann model, where ferromagnetic coupling is related to the degeneracy of the magnetic orbitals. Further, we calculate the magnetic anisotropy parameters including spin-orbit coupling effects in a perturbative way.
Graphical abstractOur DFT calculations reveal that magnetic exchange in triply bridged dinickel(II) complexes is dominated by the bridging ligand.Download full-size image
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Claudia Loose, Eliseo Ruiz, Berthold Kersting, Jens Kortus,