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Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFTстатья
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: 24 сентября 2020 г.
- Авторы: Furer V.L., Potapova L.I., Chachkov D.V., Vatsouro I.M., Kovalev V.V., Shokova E.A., Kovalenko V.I.
- Журнал: Journal of Molecular Modeling
- Том: 26
- Номер: 7
- Год издания: 2020
- Издательство: Springer Verlag
- Местоположение издательства: Germany
- Номер статьи: 179
- DOI: 10.1007/s00894-020-04441-1
- Аннотация: The IR spectra of p-(3-carboxy-1-adamantyl)-calix[4]arene (AdC4A) were studied. Using IR spectroscopy, it has been shown thatin calixarene in dilute solution in CCl4, there was no free hydroxyl absorption band. The hydroxyl group band was characterizedby a very low frequency, which indicates a strong intramolecular hydrogen bond on the lower rimof the calixarene molecules. Onthe upper rim of the calixarene, the carboxyl groups form cyclic dimer or tetramer complexes via intermolecular hydrogen bonds.The cone conformation persists, but there is a mutual influence of the hydrogen bonds along the top and bottom rims of thecalixarene molecule. The structure with dimeric hydrogen bonds between the carboxyl groups is 16.5 KJ/mol more preferablethan the structure with tetrameric cyclic hydrogen bonds for AdC4A. The reactivity depends on the type of association on theupper rim, whether these are hydrogen-bonded dimers or cyclic tetrameric association.
- Добавил в систему: Ковалев Владимир Васильевич