Free radical complexes of copper(I): geometry and ground state

Stevens JE.; Brook DJR.; Abeyta VW.

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Free radical complexes of copper(I): geometry and ground state

机译：铜的自由基配合物（I）：几何形状和基态

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DFT calculations were performed on the singlet and triplet states of a series of copper(I)-bis(radical) complexes. For a copper(l)-bis(iminonitroxide) complex, the results are consistent with experimental data, predicting a triplet ground state and an excited singlet at 38.7 cm(-1). For two related copper(I)-bis(verdazyl) complexes, the calculations predict a triplet ground state and singlet excited states at 58.6 and 34.9 cm(-1), respectively; however both the minimized structure and singlet-triplet separation are inconsistent with experimental data. We suggest that the difference between theory and experiment is a result of intermolecular interactions within the crystal lattice. (C) 2003 Elsevier Science Ltd. All rights reserved. [References: 20]

机译：DFT计算是对一系列铜（I）-双（自由基）配合物的单重态和三重态进行的。对于铜（l）-双（亚氨基硝基氧）配合物，结果与实验数据一致，预测了三重态基态和激发态单重态为38.7 cm（-1）。对于两个相关的铜（I）-双（verdazyl）配合物，计算预测分别在58.6和34.9 cm（-1）处有三重态基态和单重态激发态。然而，最小化结构和单重态-三重态分离均与实验数据不一致。我们建议理论与实验之间的差异是晶格内分子间相互作用的结果。（C）2003 Elsevier ScienceLtd。保留所有权利。 [参考：20]

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2003年第17期|共7页
作者
Stevens JE.; Brook DJR.; Abeyta VW.;
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正文语种 eng
中图分类化学;
关键词
Dft calculation; Copper; Verdazyl; Singlet-triplet separation; Diamagnetic metal-ions; Density-functional thermochemistry; Ferromagnetic interactions; Cu(nn)(2)(+) systems; Verdazyl radicals; Diradicals; Exchange; Biradicals; Phenylene; Magnetism;

机译：Dft计算;铜;Verdazyl;单峰-三重分离;顺磁性金属离子;密度泛函热化学;铁磁相互作用;Cu（nn）（2）（+）系统;Verdazyl自由基;双自由基;交换;双自由基;苯;磁性;

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Free radical complexes of copper(I): geometry and ground state

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