Vibrational Spectrum and Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in Solution: Experiment and Computations

Vibrational Spectrum and Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in Solution: Experiment and Computations Full article

Journal

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

Output data

Year: 2026, Volume: 67, Number: 3, Pages: 545-555 Pages count : 11 DOI: 10.1134/s0022476626030078

Authors

Kuramshina G.M. ¹ , Larin A.A. ^1,3 , Fershtat L.L. ² , Stepanova A.V. ¹ , Lobanov N.V. ^1,4 , Shishkov I.F. ¹

Affiliations

1	Department of Chemistry, Moscow State University, Moscow, Russia
2	Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia
3	Litvinenko Institute of Physical Organic and Coal Chemistry, Donetsk, Russia
4	Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, Russia

The IR absorption spectrum of 3-cyano-4-amino-1,2,5-oxadiazole-2-oxide (3-cyano-4-aminofuroxan, CAFO) is studied. Quantum chemical calculations of the CAFO molecule and a number of its clusters are performed at the B3LYP/cc-pVTZ level of theory. The spectra are interpreted using joint analysis of experimental spectra and calculation results while taking into account intermolecular interactions and the formation of CAFO associates involving intermolecular H-bonds.

Kuramshina G.M. , Larin A.A. , Fershtat L.L. , Stepanova A.V. , Lobanov N.V. , Shishkov I.F.
Vibrational Spectrum and Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in Solution: Experiment and Computations
Journal of Structural Chemistry. 2026. V.67. N3. P.545-555. DOI: 10.1134/s0022476626030078 WOS Scopus OpenAlex

Курамшина Г.М. , Ларин А.А. , Ферштат Л.Л. , Степанова А.В. , Лобанов Н.В. , Шишков И.Ф.
Колебательный спектр и строение 3-циано-4-амино-1,2,5-оксадиазол-2-оксида в растворе: эксперимент и расчёт
Журнал структурной химии. 2026. Т.67. №3. 161912 . DOI: 10.26902/jsc_id161912 OpenAlex

Submitted:	Oct 31, 2025
Published online:	Apr 10, 2026

≡ Web of science:	WOS:001737907400014
≡ Scopus:	2-s2.0-105036079447
≡ OpenAlex:	W7153168643