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

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Abstract

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.

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991, Moscow, Russian Federation

    D. V. Khakimov & T. S. Pivina

  2. State Scientific Center “Keldysh Research Center”, 8 ul. Onezhskaya, 125438, Moscow, Russian Federation

    D. V. Khakimov & S. A. Degtyarev

Authors
  1. D. V. Khakimov
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  2. S. A. Degtyarev
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  3. T. S. Pivina
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Correspondence to D. V. Khakimov.

Additional information

Dedicated to Academician of the Russian Academy of Sciences I. P. Beletskaya on the occasion of her anniversary.

The authors express their gratitude to A. V. Dzyabchenko for kindly providing access to the software for modeling the crystal structures of chemical compounds.

No human or animal subjects were used in this research.

The authors declare no competing interests.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, Vol. 72, No. 4, pp. 847–852, April, 2023.

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Khakimov, D.V., Degtyarev, S.A. & Pivina, T.S. Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties. Russ Chem Bull 72, 847–852 (2023). https://doi.org/10.1007/s11172-023-3848-3

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  • DOI: https://doi.org/10.1007/s11172-023-3848-3

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