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Investigation of the conformation and hydrogen bonds in adamantylthiacalix[4]arene by IR spectroscopy and DFTстатья Исследовательская статья
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: 4 сентября 2018 г.
- Авторы: Furer V.L., Potapova L.I., Vatsouro I.M., Kovalev V.V., Shokova E.A., Kovalenko V.I.
- Журнал: Journal of Molecular Structure
- Том: 1171
- Год издания: 2018
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 207
- Последняя страница: 213
- DOI: 10.1016/j.molstruc.2018.06.008
- Аннотация: Thiacalix [4]arene (TC4A), p-tert-butylthiacalix [4]arene (t-BuTC4A) and p-(1-adamantyl)thiacalix [4]arene (1-AdTC4A) IR spectra were studied. Calculated energies and IR spectra of the various conformers (cone, partial cone, 1,2-alternate, and 1,3-alternate) were compared. The cone is the most stable conformation for all studied thiacalix [4]arenes. Theoretical IR spectrum of adamantylthiacalix [4]arene molecule in the form of a cone is consistent with experiment. Classification of bands in the IR spectrum of adamantylthiacalix [4]arene has been implemented. The strength of H-bonding in the thiacalix [4]arenes depends on the type of the substituent. In the conformation of the cone cyclic system of H-bonds are implemented for all the studied thiacalix [4]arenes. Introduction of adamantyl substituents leads to convergence of oxygen atoms in molecules of thiacalix [4]arene and H-bonds are strengthened. Conformation cone of molecules of thiacalix [4]arenes does not change when heated to a temperature of 180 °C and dissolving in a neutral solvent.
- Добавил в систему: Вацуро Иван Михайлович