DFT study of bis(picolinato-N,O)-copper(II) complex

?oralová S.; Breza M.

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DFT study of bis(picolinato-N,O)-copper(II) complex

机译：双（吡啶甲酸-N，O）-铜（II）配合物的DFT研究

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The geometry of bis(pyridine-2-carboxylato-N,O)-copper(II) complex is optimized at B3LYP/6-311G* level of theory and compared with experimental data. Comparing the electronic structure of this complex with that of its anionic ligand does not indicate any mechanical strain in the five-membered Cu-O-C-C-N metallocycle. The copper d-electron population of 9.2 corresponds to Cu(II) oxidation state. Using 6-31G* basis sets produces an incorrect non-planar structure of the complex.

机译：双（吡啶-2-羧基-N，O）-铜（II）配合物的几何结构在理论上的B3LYP / 6-311G *水平进行了优化，并与实验数据进行了比较。将这种络合物的电子结构与其阴离子配体的电子结构进行比较，并不表明在五元的Cu-O-C-C-N金属环中有任何机械应变。 9.2的铜d电子总体对应于Cu（II）氧化态。使用6-31G *基集会生成不正确的复合物非平面结构。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2010年第12期|共5页
作者
?oralová S.; Breza M.;
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正文语种 eng
中图分类无机化学;
关键词
Coordination compounds; Electron structure; Geometry optimization; Oxidation state;

机译：配位化合物;电子结构;几何优化;氧化态;

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DFT study of bis(picolinato-N,O)-copper(II) complex

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