Мақаланы E-mail арқылы жіберу DFT study of molecular structures and relative stabilities of 1,2,7-thiadiazepane 1,1-dioxide and 1,2,7-thiadiazepane 1-oxide
- Авторлар: Haghdadi M.1, Amiry R.2, Price L.S.3
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Мекемелер:
- Department of Chemistry, Babol Branch, Islamic Azad University
- Department of Chemistry, Central Tehran Branch, Islamic Azad University
- Department of Chemistry, University College London
- Шығарылым: Том 65, № 9 (2016)
- Беттер: 2286-2290
- Бөлім: Full Articles
- URL: https://journals.rcsi.science/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.
Авторлар туралы
M. Haghdadi
Department of Chemistry, Babol Branch, Islamic Azad University
Хат алмасуға жауапты Автор.
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
Ұлыбритания, London, WC1H 0AJ
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