Novel rhenium oxocomplexes of indazole-3-carboxylic acid - Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

Machura B.; ?wietlicka A.; Wolff M.; Kruszynski R.

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Novel rhenium oxocomplexes of indazole-3-carboxylic acid - Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

机译：吲唑-3-羧酸的新型氧配合物-合成，X射线研究，光谱表征和DFT计算

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Three novel rhenium oxocomplexes incorporating indazole-3-carboxylate ligand: cis-[ReOCl_2(Ind-3COO)(PPh_3)]·OPPh _3 (la), cis-[ReOCl_2(Ind-3-COO)(PPh_3)] (lb) and cis-[ReOBr_2(lnd-3-COO)(PPh_3)]OPPh_3 (2) have been synthesized and characterised spectroscopically and structurally (by single-crystal X-ray diffraction). The 1a and 2 are isostructural in solid state. The electronic spectrum of la was investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about binding in the complex la was obtained by NBO analysis.

机译：包含吲唑-3-羧酸酯配体的三种新型rh氧基配合物：顺式[ReOCl_2（Ind-3COO）（PPh_3）]·OPPh _3（la），顺式[ReOCl_2（Ind-3-COO）（PPh_3）]（lb）合成了顺式[ReOBr_2（lnd-3-COO）（PPh_3）] OPPh_3（2），并在光谱和结构上进行了表征（通过单晶X射线衍射）。 1a和2为固态同构。在B2LYP功能与LANL2DZ结合使用的TDDFT级别上研究了la的电子光谱。通过NBO分析获得关于复合物1a中结合的其他信息。

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来源
《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2010年第9期|共9页
作者
Machura B.; ?wietlicka A.; Wolff M.; Kruszynski R.;
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正文语种 eng
中图分类无机化学;
关键词
Dft and tddft calculations; Electronic structure; Lndazole-3-carboxylic acid; Nbo analysis; Rhenium oxocomplexes; X-ray;

机译：Dft和tddft计算;电子结构;Lentazole-3-羧酸;Nbo分析;hen氧配合物;X射线;

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1. Novel rhenium oxocomplexes of indazole-3-carboxylic acid - Synthesis, X-ray studies, spectroscopic characterization and DFT calculations [J] . Machura B., ?wietlicka A., Wolff M., Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2010,第9期

机译：吲唑-3-羧酸的新型氧配合物-合成，X射线研究，光谱表征和DFT计算
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Novel rhenium oxocomplexes of indazole-3-carboxylic acid - Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

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