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Интеллектуальная Система Тематического Исследования НАукометрических данных |
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Comprehensive study of substituent effects on structure and photochromic properties of 1,3-benzoxazine-4-one spiropyransстатья
- Авторы: Pugachev Artem D., Ozhogin Ilya V., Kozlenko Anastasia S., Tkachev Valery V., Shilov Gennady V., Makarova Nadezhda I., Rostovtseva Irina A., Borodkin Gennady S., El-Sewify Islam M., Aldoshin Sergey M., Metelitsa Anatoly V., Lukyanov Boris S.
- Журнал: Journal of Molecular Structure
- Том: 1277
- Год издания: 2023
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 134898
- DOI: 10.1016/j.molstruc.2022.134898
- Аннотация: This article is devoted to a detailed study of structural features of spiropyrans of the 1,3-benzoxazine-4-one series with various substituents in the 6′ position of the 2H-chromene moietyusing single crystal X-ray diffraction analysis, as well as IR and NMR spectroscopy, includingvarious two-dimensional NMR techniques. Intermolecular interactions and cavities in crystals ofcompounds were studied using the CrystalExplorer 21.5 software package. Spectral-kineticstudies of the obtained compounds revealed the presence of photochromic properties for nitrosubstitutedspiropyran. The mechanism of isomerization transformations of target compoundswas studied using quantum-chemical calculations based on DFT methods. The calculation resultsmade it possible to determine the most energetically favorable merocyanine conformers ofspiropyrans and helped to explain the observed photochromic activity.
- Добавил в систему: Алдошин Сергей Михайлович