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Bis(mu(2)-2-(dimethylamino)ethoxo-N,O,O)-di(phenolato-O)ditin(II): a high-resolution single-crystal X-ray diffraction and quantum chemical studyстатья
Статья опубликована в высокорейтинговом журнале
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: 18 июля 2013 г.
- Авторы: Korlyukov Alexander A., Khrustalev Victor N., Vologzhanina Anna V., Lyssenko Konstantin A., Nechaev Mikhail S., Antipin Mikhail Yu
- Журнал: Acta Crystallographica Section B: Structural Science
- Том: 67
- Год издания: 2011
- Издательство: Blackwell Publishing Inc.
- Местоположение издательства: United Kingdom
- Первая страница: 315
- Последняя страница: 323
- DOI: 10.1107/S0108768111022695
- Аннотация: Experimental and calculated electron density functions [rho](r) of the title compound in the crystal were obtained. These were compared with [rho](r) for an isolated dimer. Application of the `Atoms in Molecules' theory allowed the visualization of the electron lone pair (Lp) of tin(II) and the calculation of some bond energies and all atomic charges. The stereochemical activity of the Lp was demonstrated and its volume was estimated to be approximately 10 Å3. The energies of N[rightwards arrow]Sn and Sn-O bonds were found to be 13-18 and 25-52 kJ mol-1. According to the experimental, AM05-PW and PBE0/6-311G(d,p) calculation data, µ2-2-(dimethylamino)ethoxoate accepts 0.68, 0.45 and 0.40 e from the Sn atom. Using the example of µ2-2-(dimethylamino)ethoxoates and complexes of bis(n-butyl)tin(IV) it was demonstrated that the more screened the Sn atom, the better the catalytic activity of its complex in polyurethane synthesis.
- Добавил в систему: Нечаев Михаил Сергеевич