Energetic Co-Crystal of a Primary Metal-Free Explosive with BTF. Ideal Pair for Co-Crystallization

Suponitsky, K.Y.; Fedyanin, I.V.; Karnoukhova, V.A.; Zalomlenkov, V.A.; Gidaspov, A.A.; Bakharev, V.V.; Sheremetev, A.B.

Авторы: Suponitsky Kyrill Yu, Fedyanin Ivan V., Karnoukhova Valentina A., Zalomlenkov Vladimir A., Gidaspov Alexander A., Bakharev Vladimir V., Sheremetev Aleksei B.
Журнал: Molecules
Том: 26
Номер: 24
Год издания: 2021
Издательство: MDPI
Местоположение издательства: Basel, Switzerland
Первая страница: 7452
DOI: 10.3390/molecules26247452
Аннотация: Co-crystallization is an elegant technique to tune the physical properties of crystalline solids. In the field of energetic materials, co-crystallization is currently playing an important role in the engineering of crystals with improved performance. Here, based on an analysis of the structural features of the green primary explosive, tetramethylammonium salt of 7-oxo-5-(trinitromethyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a][1,3,5]triazin-5-ide (1), a co-former such as the powerful secondary explosive, benzotrifuroxan (BTF, 2), has been proposed to improve it. Compared to the original 1, its co-crystal with BTF has a higher detonation pressure and velocity, as well as an initiating ability, while the impact sensitivity and thermal stability remained at about the same level. Both co-formers, 1 and 2, and co-crystal 3 were characterized by single-crystal X-ray diffraction and their crystal packing was analyzed in detail by the set of approaches, including periodic calculations. In the co-crystal 3, all intermolecular interactions were significantly redistributed. However, no new types of intermolecular interactions were formed during co-crystallization. Moreover, the interaction energies of structural units in crystals before and after co-crystallization were approximately the same. A similar trend was observed for the volumes occupied by structural units and their densifications. The similar nature of the organization of the crystals of the co-formers and the co-crystal gives grounds to assert that the selected co-formers are an ideal pair for co-crystallization, and the invariability of the organization of the crystals was probably responsible for the preservation of some of their properties.
Добавил в систему: Вологжанина Анна Владимировна

	ИСТИНА	Войти в систему Регистрация
	ИПМех РАН
	Главная Поиск Статистика О проекте Помощь

ИСТИНА

ИПМех РАН

Energetic Co-Crystal of a Primary Metal-Free Explosive with BTF. Ideal Pair for Co-Crystallizationстатья Исследовательская статья

Прикрепленные файлы