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Molecular structure of 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide studied by means of gas electron diffraction and quantum chemical calculationsстатья Исследовательская статья
- Авторы: Lobanov N.V., Rykov A.N., Stepanova A.V., Kalugin D.A., Larin A.A., Fershtat L.L., Shishkov I.F.
- Журнал: Structural Chemistry
- Год издания: 2024
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- DOI: 10.1007/s11224-024-02403-4
- Аннотация: 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.
- Добавил в систему: Лобанов Николай Валерьевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | экспертное заключение | img021_1.pdf | 430,0 КБ | 18 ноября 2024 [ShishkovIF] | |
| 2. | Полный текст | 3-cyano-4-azido-125-oxadiazole_2-oxide.pdf | 1003,6 КБ | 12 ноября 2024 [StepanovaAV] |