Synthesis, spectroscopic characterization, crystal and molecular structure of [ReOBr(hmquin-7-COOH)(2)] and [ReOCl(hmquin-7-COOH)(2)] center dot MeCN complexes. DFT and TD-DFT calculations for [ReOBr(hmquin-7-COOH)(2)]

Machura B; Kusz J; Tabak D; Kruszynski R

首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Synthesis, spectroscopic characterization, crystal and molecular structure of [ReOBr(hmquin-7-COOH)(2)] and [ReOCl(hmquin-7-COOH)(2)] center dot MeCN complexes. DFT and TD-DFT calculations for [ReOBr(hmquin-7-COOH)(2)]

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Synthesis, spectroscopic characterization, crystal and molecular structure of [ReOBr(hmquin-7-COOH)(2)] and [ReOCl(hmquin-7-COOH)(2)] center dot MeCN complexes. DFT and TD-DFT calculations for [ReOBr(hmquin-7-COOH)(2)]

机译：[ReOBr（hmquin-7-COOH）（2）]和[ReOCl（hmquin-7-COOH）（2）]中心点MeCN配合物的合成，光谱表征，晶体和分子结构。 [ReOBr（hmquin-7-COOH）（2）]的DFT和TD-DFT计算

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Novel [ReOBr(hmquin-7-COOH)(2)] (1) and [ReOCl(hmquin-7-COOH)(2)] center dot MeCN (2 center dot MeCN) complexes have been prepared by treatment of [ReOX3(AsPh3)(2)] with an excess of 8-hydroxy-2-methylquinoline-7-carboxylic acid in acetonitrile. The compounds were characterized structurally and spectroscopically The. electronic structure of 1 has been calculated with the density functional theory (DFT) method, and additional information about binding has been obtained by NBO analysis. The UV-Vis spectrum of 1 has been discussed on the basis of TDDFT calculations.

机译：新型[ReOBr（hmquin-7-COOH）（2）]（1）和[ReOCl（hmquin-7-COOH）（2）]中心点MeCN（2中心点MeCN）复合物已通过[ReOX3（ AsPh3）（2）]与过量的8-羟基-2-甲基喹啉-7-羧酸在乙腈中的溶液。该化合物的结构和光谱特征。 1的电子结构已通过密度泛函理论（DFT）方法计算出，有关结合的其他信息已通过NBO分析获得。在TDDFT计算的基础上讨论了1的UV-Vis光谱。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2009年第3期|共8页
作者
Machura B; Kusz J; Tabak D; Kruszynski R;
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正文语种 eng
中图分类无机化学;
关键词
Rhenium oxo complexes; Quinoline ligands; X-ray and electronic structure; DFT calculations; NBO analysis;

机译：hen氧基配合物;喹啉配体;X射线和电子结构;DFT计算;NBO分析;

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机译：[ReOBr（hmquin-7-COOH）（2）]和[ReOCl（hmquin-7-COOH）（2）]中心点MeCN配合物的合成，光谱表征，晶体和分子结构。 [ReOBr（hmquin-7-COOH）（2）]的DFT和TD-DFT计算
2. Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of [ReOBr2(hmquin-7-COOH)(AsPh3)] [J] . B. Machura, J. Kusz, D. Tabak Structural Chemistry . 2009,第3期

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Synthesis, spectroscopic characterization, crystal and molecular structure of [ReOBr(hmquin-7-COOH)(2)] and [ReOCl(hmquin-7-COOH)(2)] center dot MeCN complexes. DFT and TD-DFT calculations for [ReOBr(hmquin-7-COOH)(2)]

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