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The "Hockey Sticks" Effect Revisited: The Conformational and Electronic Properties of 3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM Perspectiveстатья
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: Bushmarinov I.S., Fedyanin I.V., Lyssenko K.A., Lapteva V.L., Pisarev S.A., Palyulin V.A., Zefirov N.S., Antipin M.Yu
- Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
- Том: 115
- Номер: 45
- Год издания: 2011
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 12738
- Последняя страница: 12745
- DOI: 10.1021/jp203730b
- Аннотация: The conformational effects in bicyclo[3.3.1]nonanes, while thoroughly studied, have not yet received the full theoretical explanation. R. F. W. Bader's quantum theory of atoms in molecules presents unique opportunities for studying the stereoelectronic interactions (SEI) and weak intramolecular bonding leading to these effects. Here, we report the study of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane by means of the topological analysis of the calculated (MP2(full)/6-311++G**) and experimental (X-ray derived) charge density to reveal the origins of the so-called "hockey sticks" effect observed in similar compounds. A new explanation of the relative stability of bicyclo[3.3.1]nonane conformers based on the analysis of the QTAIM atomic energies is given. The H center dot center dot center dot H and S center dot center dot center dot S interactions in bicyclo[3.3.1]nonane and its dithia derivatives are shown to be significant factors contributing to the differences in the relative stability of the conformers.
- Добавил в систему: Зефиров Николай Серафимович