Email this article DFT study of molecular structures and relative stabilities of 1,2,7-thiadiazepane 1,1-dioxide and 1,2,7-thiadiazepane 1-oxide
- Authors: Haghdadi M.1, Amiry R.2, Price L.S.3
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Affiliations:
- Department of Chemistry, Babol Branch, Islamic Azad University
- Department of Chemistry, Central Tehran Branch, Islamic Azad University
- Department of Chemistry, University College London
- Issue: Vol 65, No 9 (2016)
- Pages: 2286-2290
- Section: 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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Abstract
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.
About the authors
M. Haghdadi
Department of Chemistry, Babol Branch, Islamic Azad University
Author for correspondence.
Email: mhaghdadi2@gmail.com
Iran, Islamic Republic of, Gorjiabad, 755
R. Amiry
Department of Chemistry, Central Tehran Branch, Islamic Azad University
Email: mhaghdadi2@gmail.com
Iran, Islamic Republic of, Simay-e Iran, 14676-86831
L. S. Price
Department of Chemistry, University College London
Email: mhaghdadi2@gmail.com
United Kingdom, London, WC1H 0AJ
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