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Steric structure of 3-(5-phenyl-1H-pyrazol-3-yl)coumarinsстатья
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: 22 апреля 2020 г.
- Авторы: Traven V.F., Cheptsov D.A., Solovjeva N.P., Ivanov I.V., Kalmykov K.B., Chernyshev V.V.
- Журнал: Journal of Molecular Structure
- Том: 1207
- Год издания: 2020
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 127765
- DOI: 10.1016/j.molstruc.2020.127765
- Аннотация: Steric structure of two 3-(5-phenyl-1H-pyrazol-3-yl)coumarins have been studied by 1H and 13C NMR spectroscopy, X-ray powder diffraction and DFT calculations. According to the 1H NMR spectra, the studied 3-(5-phenyl-1H-pyrazol-3-yl)coumarins in DMSO‑d6 exist as an equilibrium mixture of enamine tautomeric forms. To identify the structural isomers, their two-dimensional HH spectra were recorded in the ROESY mode. The structure of the most stable tautomer is confirmed by the DFT calculations. This structure turned out to be the most advantageous in the solid state as well. Intramolecular hydrogen bond between NH of pyrazole ring and carbonyl group of coumarin moiety is suggested in the preferable enamine form.
- Добавил в систему: Чернышев Владимир Васильевич