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Study of p-(3-carboxymethyl-1-adamantyl)calix[4]arene and tetrapropoxy-p-(3-carboxymethyl-1-adamantyl)calix[4]arene by vibrational 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: 21 июля 2021 г.
- Авторы: Furer V.L., Potapova L.I., Vandyukov A.E., Chachkov D.V., Vatsouro I.M., Kovalev V.V., Shokova E.A., Kovalenko V.I.
- Журнал: Journal of Molecular Structure
- Том: 1239
- Год издания: 2021
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Номер статьи: 130508
- DOI: 10.1016/j.molstruc.2021.130508
- Аннотация: The IR and Raman spectra of p-(3-carboxymethyl-1-adamantyl)calix[4]arene (1) and tetrapropoxy-p-(3-carboxymethyl-1-adamantyl)calix[4]arene (2) were studied. In the IR spectra of crystals and solutions of calixarenes, there is no band of stretching vibrations of free OH groups. In the IR spectrum of compound 1 in the crystalline state, an intense wide band is observed at 3187 cm−1. In the IR spectrum of a dilute solution in CCl4, this band shifts to 3118 cm−1. The carboxyl groups form cyclic dimer or tetramer complexes.The formation of dimers of carboxyl groups is more favorable than for cyclic tetramers. The energy difference is 33.8 and 53.0 kJ/mol in compounds 1 and 2, respectively. The calculation showed that molecules 1 and 2 of dimeric and tetrameric complexes assume the cone conformation. The molecules of compound 2 are in the cone conformation even in the absence of hydrogen bonds along the lower rim.
- Добавил в систему: Вацуро Иван Михайлович