X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO

X-ray study and computational modeling of [1,2,5]oxadiazole [3,4-e][1,2,3,4]tetrazine 4,6-dioxide (FTDO)–benzene (1 : 1) solvate structure have been carried out. Using the Atom-Atom Potentials Method, the original methodology and elaborated program packings the crystal structure of pure FTDO was pre...

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Bibliographic Details

Published in:	Journal of molecular structure Vol. 1190; pp. 135 - 143
Main Authors:	Baraboshkin, Nikita М., Zelenov, Victor P., Dzyabchenko, Alexandr V., Fedyanin, Ivan V., Pivina, Tatyana S.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 15-08-2019
Subjects:	1,2,3,4-tetrazine 1,3-dioxides Atom-Atom potentials method Crystal structure prediction HF/6-31G (dP) calculations High-energy materials Molecular electrostatic potential Molecular electrostatic potential HF/6-31G (dP) calculations High-energy materials 1,2,3,4-tetrazine 1,3-dioxides Crystal structure prediction Atom-Atom potentials method
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