【摘要】 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。更多还原

【Abstract】 The antiferromagnetic coupling of a dinuclear copper(II) complex with two dissimilar bridges is studied by the density fucational theory combined with the broken symmetry approach method(DFT-BS).Calculated results show that the orbital complementarity effect of two dissimilar bridges is demonstrated and exhibited in not only the cooperative action but also the counterbalance on the antiferromagnetic coupling for our studied complex.更多还原