Density Functional Study of Magnetic Coupling Interaction in Dimeric Copper(Ⅱ) Complex with Hydrogen-bonded Bridges

Abstract

Abstract: Based on the density functional theory(DFT) combined with the broken symmetry(BS) approach, the magnetic coupling interaction in the hydrogen-bonded copper(Ⅱ) dimmer and the change of magnetic coupling constant with the change of the O-O distance were studied. The orbital analysis shows that the superexchange interaction in the hydrogen-bonded Cu(Ⅱ) dimmers comes from the overlap between the d_x²-y² orbital on Cu(Ⅱ) ions and p_x or p_y orbitals on O atoms, whereas the hydrogen bridges do not participate the magnetic coupling. The dependence of the magnetic coupling constant J value on the O-O distance can be expressed as an exponential function.

Key words: Broken symmetry approach, Density functional theory, Cu(Ⅱ) Dimers with hydrogen-bonded bridges, Magneto-structural relationship

CLC Number:

O641

TrendMD:

SUN You-Min, WANG Ruo-Xi, LIU Cheng-Bu. Density Functional Study of Magnetic Coupling Interaction in Dimeric Copper(Ⅱ) Complex with Hydrogen-bonded Bridges[J]. Chem. J. Chinese Universities, 2005, 26(2): 294.

References

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