|
ИСТИНА |
Войти в систему Регистрация |
ИПМех РАН |
||
MOLECULAR STRUCTURES AND CRYSTAL PACKINGS OF STYRYLDIAZINESстатья
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: Saifutiarova A.E., Karnoukhova V.A., Gulakova E.N., Fedorova O.A., Fedyanin I.V.
- Журнал: Journal of Structural Chemistry
- Том: 62
- Номер: 4
- Год издания: 2021
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 527
- Последняя страница: 536
- DOI: 10.1134/s002247662104003x
- Аннотация: Crystal structures of three isomeric styryldiazine derivatives (E)-2-(3,4-dimetoxystryl)pyrazine, (E)-2-(3,4-dimetoxystryl)pyrimidine, and (E)-4-(3,4-dimetoxystryl)pyrimidine with different positions of nitrogen atoms are studied. These compounds can be used as potential initial compounds for biologically active (antibacterial or antitumor) agents, pesticides, fungicides, dyes, analytical reagents. Even though these molecules have similar chemical structures and geometric parameters in the crystal, the crystal packing motifs of these three compounds differ significantly. The conducted PBE0/6-31G(d,p) quantum chemical calculations show that these molecules may have several conformers with close energies, including those observed in the crystal, and that these forms may transform into each other through barriers not exceeding 43.5 kJ/mol. The highest density at 120 K and the highest energy of crystal lattice calculated by the UNI force field are observed for the pyrimidine derivative (E)-2-(3,4-dimetoxystryl)pyrimidine (6). This is the only structure that exhibits photocyclization in solid state due to the fact that its crystal contains centrosymmetric dimers with a distance between the atoms of olefin fragments equal to ≈ 3.9 Å.
- Добавил в систему: Сайфутярова Алина Эдуардовна
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Экспертное заключение | 2021_JSC.pdf | 370,9 КБ | 17 августа 2021 [AlinaSayfutyarova] | |
| 2. | Полный текст | Moya_statya_eng.pdf | 1,1 МБ | 9 июня 2021 [AlinaSayfutyarova] |