Synthesis, X-ray analysis, and quantum-chemical DFT study of features in formation of a binuclear phenanthroline complex with a VIV–O–VV core
- Autores: Nikandrov E.1, Ruzanov D.1, Panina N.1, Belyaev A.1
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Afiliações:
- St. Petersburg State Technological Institute (Technical University)
- Edição: Volume 87, Nº 11 (2017)
- Páginas: 2612-2619
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/221588
- DOI: https://doi.org/10.1134/S1070363217110160
- ID: 221588
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Resumo
A new mixed-valence complex [(O)(phen)2VIV(μ-O)VV(O)phen)(mal)]+ was synthesized and characterized by the X-ray structural analysis. Its geometric structure was simulated by the DFT M06/6-31G(d,p) method. Comparison of calculated and experimental data made it possible to draw a conclusion on the oxobridging nature of the bond between vanadium fragments and to confirm the value of the target compound charge. The energy characteristics of cation formation reactions in solution were estimated. It was found that the oxidation of VIV to VV assists subsequent substitution of ligands. Joining [(O)VIV(phen)2]2+ and [(O)VV(O)(phen)(mal)]– particles proceeds by the donor-acceptor mechanism.
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Sobre autores
E. Nikandrov
St. Petersburg State Technological Institute (Technical University)
Email: nataliepanina2707@gmail.com
Rússia, Moskovskii pr. 26, St. Petersburg, 190013
D. Ruzanov
St. Petersburg State Technological Institute (Technical University)
Email: nataliepanina2707@gmail.com
Rússia, Moskovskii pr. 26, St. Petersburg, 190013
N. Panina
St. Petersburg State Technological Institute (Technical University)
Autor responsável pela correspondência
Email: nataliepanina2707@gmail.com
Rússia, Moskovskii pr. 26, St. Petersburg, 190013
A. Belyaev
St. Petersburg State Technological Institute (Technical University)
Email: nataliepanina2707@gmail.com
Rússia, Moskovskii pr. 26, St. Petersburg, 190013