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.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 2286—2290, September, 2016.
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Haghdadi, M., Amiry, R. & Price, L.S. DFT study of molecular structures and relative stabilities of 1,2,7-thiadiazepane 1,1-dioxide and 1,2,7-thiadiazepane 1-oxide. Russ Chem Bull 65, 2286–2290 (2016). https://doi.org/10.1007/s11172-016-1579-5
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DOI: https://doi.org/10.1007/s11172-016-1579-5