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Conformational isomerism of the seven-membered heterocycle in a single crystal of [$\upeta$2-Ph2P(O)(CH2)2C(O)N\cyrcharCYRM\cyrchar\cyre2]TiF4adductстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 10 августа 2018 г.
- Авторы: Il’in E.G., Parshakov A.S., Aleksandrov G.G., Yarzhemskii V.G., Danilov V.V., Bodrin G.V., Goryunov E.I., Nifantev E.E.
- Журнал: Doklady Chemistry
- Том: 470
- Номер: 1
- Год издания: 2016
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 255
- Последняя страница: 259
- DOI: 10.1134/s0012500816090068
- Аннотация: The crystal structure of TiF4[(Ph2P(O)CH2CH2C(O)NMe2)] chelate (I) was studied by X-ray crystallography, which revealed four crystallographically independent complex molecules of similar structure (1–4). It was found that the molecules are only slightly different in the bond lengths between the coordinated atoms and the central titanium ion and considerably different in the geometry of the seven-membered TiOPCCCO chelate ring. The geometry of the chelate rings was found to be almost identical in each pair of complexes 1, 2 (A) and 3, 4 (B), and a conclusion was drawn on the presence of two conformational isomers (A and B) of the chelate complex. Quantum chemical calculations of the relative thermodynamic stability of molecules 1–4 were performed, and their geometry optimization led to one theoretical structure. The comparison of the chelate ring geometry in the theoretical structure and in conformers A and B revealed that the conformation of the theoretical chelate ring coincides with that of conformer A.
- Добавил в систему: Горюнов Евгений Иосифович