Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes

Eliseo Ruiz; Coen de Graaf; Pere Alemany; Santiago Alvarez

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Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes

机译：氧桥联Cu（II）双核配合物中超强铁磁耦合的进一步理论证据

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The magnetic behavior of the oxo-bridged Cu(II) dinuclear complexes has been investigated using hybrid density functional methods (B3LYP) and a post-Hartree-Fock approach (difference-dedicated configuration interaction method, DDCI). Both methods confirm the strong ferromagnetic coupling predicted for such complexes at geometries close to the energy minimum. For large Cu-O-Cu bridging angles, the DFT calculations predict an increase, whereas the DDCI method predicts a decrease of the ferromagnetic interaction, a result that is associated with the different weight of the excited charge-transfer configurations.

机译：使用混合密度泛函方法（B3LYP）和后Hartree-Fock方法（差异专用构型相互作用方法，DDCI）研究了氧桥联Cu（II）双核配合物的磁行为。两种方法都证实了在接近能量最小值的几何结构中，对于此类配合物预测的强铁磁耦合。对于大的Cu-O-Cu桥接角，DFT计算可预测增加，而DDCI方法可预测铁磁相互作用的减少，其结果与激发的电荷转移结构的不同重量有关。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第19期|共4页
作者
Eliseo Ruiz; Coen de Graaf; Pere Alemany; Santiago Alvarez;
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中图分类物理化学（理论化学）、化学物理学;
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1. Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes [J] . Eliseo Ruiz, Coen de Graaf, Pere Alemany, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第19期

机译：氧桥联Cu（II）双核配合物中超强铁磁耦合的进一步理论证据
2. Theoretical insights into the ferromagnetic coupling in oxalato-bridged chromium(III)-cobalt(II) and chromium(III)-manganese(II) dinuclear complexes with aromatic diimine ligands [J] . Vallejo J., Castro I., Déniz M., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2012,第5期

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机译：新型聚咪唑配体的单核和不对称，桥联三核铁（III）配合物的合成，结构，磁性和穆斯堡尔性质

Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes

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