Magnetic exchange coupling in transition metal complexes with bidentate bridging ligands: a quantum chemical study |
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Authors: | D V Korchagin A N Utenyshev K V Bozhenko N A Sanina S M Aldoshin |
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Institution: | 1.Institute of Problems of Chemical Physics,Russian Academy of Sciences,Chernogolovka, Moscow Region,Russian Federation |
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Abstract: | The exchange coupling constants (J) were calculated and the spin density distributions were analyzed in the B3LYP/TZV approximation for the complex anions L2M(1)IIILM(2)IIL2]
n−, where L is ligand (L is oxalate, oxamide, dithiooxamide, hydroxamate) and M(1) and M(2) are atoms of the tri- and divalent
3d-transition metals, respectively, and n- is the charge of the anion. The largest J values were found for the complexes formed by the CrIII-NiII and CrIII-CoII pairs with the dithiooxamide ligands. Differences between the calculated and experimental J values are at most a few cm−1. |
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