Article

Theoretical study on the magnetic exchange behavior of a hetero-double-bridged binuclear copper(II) complex: orbital complementary effect

Transition Metal Chemistry (impact factor: 1.02). 04/2012; 33(8):1035-1040. DOI:10.1007/s11243-008-9149-9 pp.1035-1040

ABSTRACT The mechanism of magnetic exchange interaction in a μ-chloro and μ-methoxy double-bridged copper(II) complex is investigated
by calculations based on density functional theory combined with the broken-symmetry approach (DFT-BS). The calculated results
reveal that the complex has a strong antiferromagnetic interaction. By the analyses of magnetic orbital interaction and spin
distribution, it is found that there exists orbital complementary effect between the two bridging ligands. In addition, to
examine the contribution to the magnetic exchange interaction of each bridging ligand, two single-bridged systems have been
studied.

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Keywords

analyses
 
bridging ligand
 
density functional theory
 
DFT-BS
 
exists orbital complementary effect
 
magnetic exchange interaction
 
magnetic orbital interaction
 
strong antiferromagnetic interaction
 
two bridging ligands
 
μ-methoxy double-bridged copper(II)