Equilibrium Molecular Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in the Gas Phase

Equilibrium Molecular Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in the Gas Phase Full article

Journal

Journal of Structural Chemistry
ISSN: 1573-8779 , E-ISSN: 0022-4766

Output data

Year: 2024, Volume: 65, Number: 8, Pages: 1603-1611 Pages count : 9 DOI: 10.1134/s0022476624080110

Authors

Lobanov N.V. ^1,2 , Rykov A.N. ² , Stepanova A.V. ² , Larin A.A. ³ , Fershtat L.L. ³ , Shishkov I.F. ²

Affiliations

1	Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, Russia
2	Moscow State University, Moscow, Russia
3	Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia

The molecular structure of 3-cyano-4-amino-1,2,5-oxadiazole-2-oxide (3-cyano-4-aminofuroxan, CAFO) in the gas phase is studied for the first time by gas-phase electron diffraction (GED) and quantum chemical calculations, and the equilibrium parameters of this molecule are determined. The data obtained are compared with those of related compounds analyzed by GED and single crystal X-ray diffraction. It is shown that the best agreement with the experiment is obtained at the B3LYP/aug-cc-pVTZ level of theory. The information on the molecular structure of free CAFO will be useful for the structural studies of compounds containing furoxan moieties.

Lobanov N.V. , Rykov A.N. , Stepanova A.V. , Larin A.A. , Fershtat L.L. , Shishkov I.F.
Equilibrium Molecular Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in the Gas Phase
Journal of Structural Chemistry. 2024. V.65. N8. P.1603-1611. DOI: 10.1134/s0022476624080110 WOS Scopus OpenAlex

Web of science:	WOS:001306474000009
Scopus:	2-s2.0-85203172907
OpenAlex:	W4402242311

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OpenAlex	2
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