Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties

Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties Full article

Journal

Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285

Output data

Year: 2023, Volume: 72, Number: 4, Pages: 847-852 Pages count : 6 DOI: 10.1007/s11172-023-3848-3

Authors

Khakimov D.V. ^1,2 , Degtyarev S.A. ² , Pivina T.S. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
2	State Scientific Center “Keldysh Research Center”, Moscow, Russian Federation

The crystal structures of a series of nitro- and tetrazolopyrazines were modeled quantum chemically and by the atom-atom potential method and their thermochemical, ballistic, and detonation characteristics were calculated. All compounds are characterized by rather high enthalpies of formation in the solid phase and by moderate molecular crystal densities (except 2,3,5,6-tetranitropyrazine having a high density of 1.995 g cm−3). The possibility to use the title compounds as high-energy materials was assessed.

Khakimov D.V. , Degtyarev S.A. , Pivina T.S.
Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties
Russian Chemical Bulletin. 2023. V.72. N4. P.847-852. DOI: 10.1007/s11172-023-3848-3 WOS Scopus OpenAlex

Web of science:	WOS:000986557800003
Scopus:	2-s2.0-85159213263
OpenAlex:	W4376137655

DB	Citing
OpenAlex	3
Scopus	3
Web of science	3