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 Научная публикация

Журнал

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

Вых. Данные

Год: 2026, Том: 67, Номер: 3, Страницы: 545-555 Страниц : 11 DOI: 10.1134/s0022476626030078

Авторы

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

Организации

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

Поступила в редакцию:	31 окт. 2025 г.
Опубликована online:	10 апр. 2026 г.

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