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采用密度泛函结合对称性破损(DFT-BS)方法,研究了异桥联(μ-Cl和μ-OCH3)双核铜(II)配合物磁偶合体系中桥联原子轨道相互作用。计算结果表明,两个桥联配体原子轨道对反铁磁性偶合,表现为轨道互补效应。这种互补效应不仅表现在磁偶合作用的一致性,而且表现在对磁偶合贡献的加合性。分子轨道和自旋集居数分析都很好解释了计算的结果。
The interaction of the bridged atomic orbitals in the magnetic coupling system of binuclear copper (II) complexes with different bridging sites (μ-Cl and μ-OCH3) was investigated by density functional theory coupled with symmetric damage (DFT-BS) The calculated results show that the antiferromagnetic coupling of two bridging ligands’ orbital pairs shows the orbital complementarity effect. This complementary effect is manifested not only in the consistency of magnetic coupling but also in the additive contribution to the magnetic coupling. Molecular orbital and spin population analysis are good to explain the results of the calculation.