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The Dilemma of Cr III Ni II Exchange Interactions: Ferromagnetism versus Antiferromagnetism
Author(s) -
Aravena Daniel,
Ruiz Eliseo
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201100163
Subject(s) - antiferromagnetism , ferromagnetism , atomic orbital , coupling constant , density functional theory , exchange interaction , chemistry , crystallography , nickel , physics , atomic physics , condensed matter physics , computational chemistry , quantum mechanics , electron , organic chemistry
The sign of the exchange interaction in dinuclear Cr III Ni II complexes was analyzed using theoretical methods based on density functional theory. This approach allowed us to reproduce the experimental J values correctly. In addition, the Kahn–Briat model, which uses the square of the sum of the overlaps between the magnetic orbitals to correlate with the exchange coupling constant, provided a reasonable correlation between the different types of Cr III Ni II complexes when using biorthogonalized orbitals. We also examined the exchange interactions in two polynuclear Cr III Ni II complexes: a Cr 7 Ni ring and an S‐shaped Cr 12 Ni 3 complex. We concluded that both systems exhibit antiferromagentic interactions, and that the Cr III ⋅⋅⋅Ni II interactions are similar in value to the Cr III ⋅⋅⋅Cr III exchange couplings.