| 异桥联(μ-Cl和μ-OCH_3)双核铜(II)配合物磁偶合体系中桥联原子的轨道互补效应 |
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| 引用本文： | 黄俭根,刘治,周光培.异桥联(μ-Cl和μ-OCH_3)双核铜(II)配合物磁偶合体系中桥联原子的轨道互补效应[J].井冈山学院学报,2007(6). |
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| 作者姓名： | 黄俭根 刘治 周光培 |
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| 作者单位： | 井冈山学院化学化工学院 江西吉安343009 |
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| 基金项目： | 江西省教育厅科学技术研究项目(赣教技字:2006-262号)，江西省科技厅工业攻关计划项目 |
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| 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。
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| 关 键 词： | 异桥联双核铜配合物 磁偶合 轨道互补效应 对称破损态方法 |
Effects of the orbital complementarity on the exchange coupling in a dinuclear copper(II) complex with two dissimilar bridges |
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| HUANG Jian-gen,LIU Zhi,ZHOU Guang-pei.Effects of the orbital complementarity on the exchange coupling in a dinuclear copper(II) complex with two dissimilar bridges[J].Journal of Jinggangshan University,2007(6). |
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| Authors: | HUANG Jian-gen LIU Zhi ZHOU Guang-pei |
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| 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. |
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| Keywords: | a dinuclear copper complex magnetic coupling orbital complementarity effect broken symmetry approach method |
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