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

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 describ...

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Bibliographic Details
Published in:Russian chemical bulletin 2022, Vol.71 (1), p.38-43
Main Authors: Baraboshkin, N. M., Khakimov, D. V., Pivina, T. S.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Cocrystallization
Crystal structure
Crystals
Dioxides
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Inorganic Chemistry
Nitrobenzene
Organic Chemistry
Quantum chemistry
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Summary: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.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-022-3373-x