Отправить статью по E-mail DFT study of molecular structures and relative stabilities of 1,2,7-thiadiazepane 1,1-dioxide and 1,2,7-thiadiazepane 1-oxide
- Авторы: Haghdadi M.1, Amiry R.2, Price L.S.3
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Учреждения:
- Department of Chemistry, Babol Branch, Islamic Azad University
- Department of Chemistry, Central Tehran Branch, Islamic Azad University
- Department of Chemistry, University College London
- Выпуск: Том 65, № 9 (2016)
- Страницы: 2286-2290
- Раздел: Full Articles
- URL: https://bakhtiniada.ru/1066-5285/article/view/238998
- DOI: https://doi.org/10.1007/s11172-016-1579-5
- ID: 238998
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Аннотация
The structures and energies of 1,2,7-thiadiazepane 1,1-dioxide and the axial and equatorial conformers of 1,2,7-thiadiazepane 1-oxide were calculated using the hybrid density functional B3LYP with the cc-pVDZ basis set. The results obtained explain the lower stabilities of equatorial conformers compared to the axial analogs and the lower stabilities of sulfones compared to sulfoxides.
Об авторах
M. Haghdadi
Department of Chemistry, Babol Branch, Islamic Azad University
Автор, ответственный за переписку.
Email: mhaghdadi2@gmail.com
Иран, Gorjiabad, 755
R. Amiry
Department of Chemistry, Central Tehran Branch, Islamic Azad University
Email: mhaghdadi2@gmail.com
Иран, Simay-e Iran, 14676-86831
L. Price
Department of Chemistry, University College London
Email: mhaghdadi2@gmail.com
Великобритания, London, WC1H 0AJ
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