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Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes

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Abstract

The structure of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide (FTDO) cocrystals with nitrobenzenes at the ratio of components 1:1 was simulated using the quantum chemical and Atom-Atom potentials methods. The optimum crystal packings and the main crystal forming interactions were described. The cocrystallization energies were calculated, and the energy preference for the formation of cocrystalline forms of FTDO with nitrobenzene, 1,4-dinitro-benzene, and trinitrobenzene is shown.

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Authors and Affiliations

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

    N. M. Baraboshkin, D. V. Khakimov & T. S. Pivina

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  1. N. M. Baraboshkin
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  2. D. V. Khakimov
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  3. T. S. Pivina
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Correspondence to N. M. Baraboshkin.

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Dedicated to Academician of the Russian Academy of Sciences O. M. Nefedov on the occasion of his 90th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 38–43, January, 2022.

This work was financially supported by the Russian Foundation for Basic Research (Project No. 19-33-90230) using resources of the MBC-100K supercomputer of the Interdepartmental Supercomputer Center of the Russian Academy of Sciences.

No human or animal subjects were used in this research.

The authors declare no competing interests.

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Baraboshkin, N.M., Khakimov, D.V. & Pivina, T.S. Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes. Russ Chem Bull 71, 38–43 (2022). https://doi.org/10.1007/s11172-022-3373-x

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  • DOI: https://doi.org/10.1007/s11172-022-3373-x

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