Enviar artigo por via de 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
- Autores: Haghdadi M.1, Amiry R.2, Price L.S.3
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Afiliações:
- Department of Chemistry, Babol Branch, Islamic Azad University
- Department of Chemistry, Central Tehran Branch, Islamic Azad University
- Department of Chemistry, University College London
- Edição: Volume 65, Nº 9 (2016)
- Páginas: 2286-2290
- Seção: 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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Resumo
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.
Sobre autores
M. Haghdadi
Department of Chemistry, Babol Branch, Islamic Azad University
Autor responsável pela correspondência
Email: mhaghdadi2@gmail.com
Irã, Gorjiabad, 755
R. Amiry
Department of Chemistry, Central Tehran Branch, Islamic Azad University
Email: mhaghdadi2@gmail.com
Irã, Simay-e Iran, 14676-86831
L. Price
Department of Chemistry, University College London
Email: mhaghdadi2@gmail.com
Reino Unido da Grã-Bretanha e Irlanda do Norte, London, WC1H 0AJ
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