Molecular structure of 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide studied by means of gas electron diffraction and quantum chemical calculations

Molecular structure of 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide studied by means of gas electron diffraction and quantum chemical calculations Научная публикация

Журнал

Structural Chemistry
ISSN: 1572-9001 , E-ISSN: 1040-0400

Вых. Данные

Год: 2025, Том: 36, Страницы: 673–679 Страниц : DOI: 10.1007/s11224-024-02403-4

Авторы

Lobanov N.V. ¹ , Rykov A.N. ¹ , Stepanova A.V. ¹ , Kalugin D.A. ¹ , Larin A.A. ² , Fershtat L.L. ² , Shishkov I.F. ¹

Организации

1	Chemistry Department, Lomonosov Moscow State University, Moscow, 119991, Russia
2	Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, Moscow, 119991, Russia

For the first time, structure of the 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide (3-cyano-4-azidofuroxan, CAziFO) molecule in the gas phase was studied by means of gas electron diffraction (GED) and quantum chemical calculations. Equilibrium parameters of the molecule were found. The data obtained were compared with those of related compounds studied using gas electron diffraction and X-ray diffraction. It was demonstrated that the best agreement with experiment was obtained at the B3LYP/aug-cc-pVTZ level of theory. The information obtained on the molecular structure of free CAziFO will be useful for structural studies of compounds containing furoxan fragments.

Lobanov N.V. , Rykov A.N. , Stepanova A.V. , Kalugin D.A. , Larin A.A. , Fershtat L.L. , Shishkov I.F.
Molecular structure of 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide studied by means of gas electron diffraction and quantum chemical calculations
Structural Chemistry. 2025. V.36. P.673–679. DOI: 10.1007/s11224-024-02403-4 WOS Scopus OpenAlex

Web of science:	WOS:001346659500001
Scopus:	2-s2.0-105001064100
OpenAlex:	W4404016274

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