Magnetic exchange coupling in transition metal complexes with bidentate bridging ligands: a quantum chemical study View Full Text


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Article Info

DATE

2011-06

AUTHORS

D. V. Korchagin, A. N. Utenyshev, K. V. Bozhenko, N. A. Sanina, S. M. Aldoshin

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. More... »

PAGES

1040-1044

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-011-0164-1

DOI

http://dx.doi.org/10.1007/s11172-011-0164-1

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1026896097


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