Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials

Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials Full article

Journal

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

Output data

Year: 2021, Volume: 125, Number: 18, Pages: 3920-3927 Pages count : 8 DOI: 10.1021/acs.jpca.1c02960

Authors

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

Affiliations

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

DB	Citing
OpenAlex	18
Scopus	17
Web of science	16