Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials | Sciact

Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials Научная публикация

Журнал

Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215

Вых. Данные

Год: 2021, Том: 125, Номер: 18, Страницы: 3920-3927 Страниц : 8 DOI: 10.1021/acs.jpca.1c02960

Авторы

Khakimov Dmitry V. ^1,2 , Fershtat Leonid L. ² , Pivina Tatyana S. ² , Makhova Nina N. ²

Организации

1	Federal State Unitary Enterprise “Keldysh Research Center”, Onezhskaya Str., 8, Moscow 125438, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., Moscow 119991, Russian Federation

Using quantum chemical methods and the original technique based on atom–atom potential methods, the molecular and crystal structure simulation of all possible structural forms of nitrodiaziridines were carried out. The possible pathways of thermal decomposition of nitrodiaziridines were modeled, and the most stable forms were identified. Thermodynamic stability, physicochemical characteristics, and detonation properties were also estimated. The obtained results enable a huge potential of the nitrodiaziridine-based compounds as high-energy materials for a variety of applications.

Khakimov D.V. , Fershtat L.L. , Pivina T.S. , Makhova N.N.
Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials
Journal of Physical Chemistry A. 2021. V.125. N18. P.3920-3927. DOI: 10.1021/acs.jpca.1c02960 WOS Scopus OpenAlex

≡ Web of science:	WOS:000651786200011
≡ Scopus:	2-s2.0-85106486997
≡ OpenAlex:	W3159926388