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Insight into the Electron Density Distribution in an O,N-Heterocyclic Stannylene by High-Resolution X-ray Diffraction Analysisстатья
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: 11 апреля 2019 г.
- Авторы: Chegerev Maxim G., Piskunov Alexandr V., Tsys Kseniya V., Starikov Andrey G., Jurkschat Klaus, Baranov Evgeny V., Stash Adam I., Fukin Georgy K.
- Журнал: European Journal of Inorganic Chemistry
- Том: 2019
- Номер: 6
- Год издания: 2019
- Издательство: John Wiley & Sons Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 875
- Последняя страница: 884
- DOI: 10.1002/ejic.201801383
- Аннотация: In this paper we present the synthesis and results of a high-resolution single-crystal X-ray diffraction experiment on the O,N-heterocyclic stannylene (tBuAPSn) (1) containing the chelate ligand 4,6-di-tert-butyl-N-tert-butyl-o-amidophenolate. The experimental work is accompanied by a charge density study based on a topological analysis according to quantum theory of atoms in molecules (QTAIM) together with a NBO calculation of the crystal packing fragment containing a Sn-Sn bond. According to QTAIM, the Sn-Sn interaction is covalent (∇2ρ(r)<0, he(r)<0). In the view of NBO analysis, there are two donor-acceptor bonding interactions between the tin atoms of adjacent molecules. The Sn-Sn bond energy evaluated by the Espinosa-Molins-Lecomte correlation is equal to - 9.1 kcal/mol. We carried out the investigation of source function not only in CP(3,-1) on the Sn-Sn bond but also on NCI-defined isosurface (λ2<0). The source function shows that the electron density from the Sn basins extensively contributes to the formation of this Sn–Sn bond in 1.
- Добавил в систему: Сташ Адам Игаркович
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