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 Full article
| Journal |
Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285 |
||
|---|---|---|---|
| Output data | Year: 2022, Volume: 71, Number: 1, Pages: 38-43 Pages count : 6 DOI: 10.1007/s11172-022-3373-x | ||
| Authors |
|
||
| Affiliations |
|
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.
Cite:
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
Russian Chemical Bulletin. 2022. V.71. N1. P.38-43. DOI: 10.1007/s11172-022-3373-x WOS Scopus OpenAlex
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
Russian Chemical Bulletin. 2022. V.71. N1. P.38-43. DOI: 10.1007/s11172-022-3373-x WOS Scopus OpenAlex
Identifiers:
| Web of science: | WOS:000755136000004 |
| Scopus: | 2-s2.0-85124479039 |
| OpenAlex: | W4213098840 |