Theoretical study on magnetic and spectral properties of binuclear copper (II) complexes

The density functional theory (DFT) is used to calculate magnetic coupling constants and electronic absorption spectra of binuclear copper (II) complexes. The calculated results show that the increase in electronegativity of the terminal ligands can weaken the antiferromagnetic interaction, and can make the maximum absorption wavelength red-shift. In addition, the influence of conjugate structure between magnetic center and bridging atom on magnetic coupling interactions and electronic absorption spectra has also been analyzed. The calculated results may be useful as theoretical references for synthesis of the new functional complex and the molecular assembly analysis. (C) 2008 Elsevier B.V. All rights reserved.