|
ИСТИНА |
Войти в систему Регистрация |
Интеллектуальная Система Тематического Исследования НАукометрических данных |
||
Knowledge-Based Approaches to H-Bonding Patterns in Heterocycle-1-Carbohydrazoneamidesстатья
Статья опубликована в высокорейтинговом журнале
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: 18 марта 2017 г.
- Авторы: Vologzhanina Anna V., Sokolov Andrey V., Purygin Petr P., Zolotarev Pavel N., Blatov Vladislav A.
- Журнал: Crystal Growth and Design
- Том: 16
- Номер: 11
- Год издания: 2016
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 6354
- Последняя страница: 6362
- DOI: 10.1021/acs.cgd.6b00990
- Аннотация: We applied the knowledge-based approaches from the CSD-Materials to three novel heterocycle-1-carbohydrazonamides, for which molecular geometry was obtained by means of ab initio calculations, to predict the topological properties of their supramolecular motifs in the crystalline phase. Our survey suggested competition between nitrogen atoms of the heterocycle and carbohydrazonamide moieties to act as acceptors of H-bonding with the donor -NH2 group that can result in polymorphism based on various H-bonded motifs. The possibility of H-bonded polymorphism was proven for imidazole- and triazole-1-carbohydrazones with the ToposPro knowledge databases, which contain information on relations between local connectivity of molecules and topology of the whole H-bonded system. Experimental structures obtained with single crystal X-ray diffraction belong to the most abundant H-bonded motifs with proposed probabilities in the range 6–44%, thus giving evidence that the CSD-Materials and ToposPro knowledge databases can be combined to successfully predict H-bonded networks even for molecular families with a small number of representatives.
- Добавил в систему: Вологжанина Анна Владимировна