The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures

The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures Full article

Journal

Journal of Molecular Modeling
ISSN: 0948-5023 , E-ISSN: 1610-2940

Output data

Year: 2019, Volume: 25, Number: 4, Article number : 107, Pages count : DOI: 10.1007/s00894-019-3986-7

Authors

Khakimov Dmitry ¹ , Zelenov Victor ¹ , Baraboshkin Nikita ¹ , Pivina Tatyana ¹

Affiliations

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

The thermodynamic stability of the furoxan ring annullated with 1,2,3,4-tetrazine 1,3-dioxide cycle was studied. Crystal structure prediction based on global energy minimization in the framework of the atom–atom potential functions method was performed for isomeric furoxano-tetrazinedioxides (FuxTDOs): [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine 1,5,7-trioxide (1) and [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine 1,4,6-trioxide (2). The Coulomb energy was calculated with advanced point charge models fitted with high accuracy to the molecular electrostatic potentials of these molecules. The pressure and velocity of detonation of compounds 1 and 2 were estimated using the calculated enthalpy of formation and predicted molecular crystal density, which allows us to consider these compounds as high energetic materials. Similar content being viewed by others

Khakimov D. , Zelenov V. , Baraboshkin N. , Pivina T.
The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures
Journal of Molecular Modeling. 2019. V.25. N4. 107 . DOI: 10.1007/s00894-019-3986-7 WOS Scopus OpenAlex

Web of science:	WOS:000462973200001
Scopus:	2-s2.0-85063682201
OpenAlex:	W2930962156

DB	Citing
OpenAlex	18
Scopus	19
Web of science	16