Magnetic interactions in two heterobridged dinuclear copper(II) complexes: orbital complementarity or countercomplementarity?

The Journal of Physical Chemistry. a
Li-Li WangCheng-Bu Liu

Abstract

The mechanisms of magnetic exchange interactions in two heterobridged mu-hydroxyl-mu-X dicopper complexes A and B (X = azaindole for A and X = pyrazole for B) are investigated by the calculations based on density functional theory combined with the broken-symmetry approach (DFT-BS). It is found that although the coordination circumstances of the copper centers in the two complexes are very similar, the magnetic magnitudes and signs are diametrically opposed. By the theoretical analyses of magnetic orbital interaction and spin distribution, it is indicated that the difference between the magnetic properties of the two complexes is due to the distinction of orbital interaction of two bridge ligands. Namely, the weak ferromagnetic coupling for complex A arises from the orbital countercomplementarity of the hydroxo and azaindole bridges while the strong antiferromagnetic coupling for complex B arises from the orbital complementarity of the hydroxo and pyrazolato bridges.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
May 22, 1996·Inorganic Chemistry·Hanlin NieRobert M. Buchanan
Sep 30, 2004·Journal of the American Chemical Society·Soji ShimizuAtsuhiro Osuka
Oct 18, 2007·Dalton Transactions : an International Journal of Inorganic Chemistry·Begoña VerdejoJulio Latorre

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Citations

Nov 3, 2016·Inorganic Chemistry·Matilde FondoEliseo Ruiz
Feb 24, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Zheng-Yu LiuXiao-Jun Zhao
Jan 13, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·En-Cui YangXiao-Jun Zhao
Jun 8, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Hector W L FraserEuan K Brechin
Oct 6, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Li-Li WangCheng-Bu Liu
Oct 6, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·José RuizEnrique Colacio

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