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• W2044850224 abstract "Long-range 4JHH couplings in 1,3-dithiane derivatives are rationalized in terms of the effects of hyperconjugative interactions involving the S═O group. Theoretical and experimental studies of 4JHH couplings were carried out in 1,3-dithiane-1-oxide (2), cis-1,3-dithiane-1,3-dioxide (3), 1,3-dithiane-1,1,3-trioxide (4), and 1,3-dithiane-1,1,3,3-tetraoxide (5) compounds. Hyperconjugative interactions were studied with the natural bond orbital, NBO, method. Hyperconjugative interactions involving the LPO, oxygen lone pair and σ*C2−S1 and σ*S1−C6 antibonding orbitals yield an increase of 4JHeq−Heq couplings. Long-range 4JHax−Hax couplings were also observed between hydrogen atoms in axial orientation, which are rationalized as originating in hyperconjugative interactions involving the bonding σC6−Hax and antibonding σ*S═O orbitals. The symmetry for orbital interactions is possible only when the S═O group is in the axial orientation." @default.
• W2044850224 created "2016-06-24" @default.
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• W2044850224 date "2009-02-13" @default.
• W2044850224 modified "2023-10-07" @default.
• W2044850224 title "Effect of Sulfur Oxidation on the Transmission Mechanism of ^<i>4</i><i>J</i>_<i>HH</i> NMR Coupling Constants in 1,3-Dithiane" @default.
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• W2044850224 doi "https://doi.org/10.1021/jp810981z" @default.
• W2044850224 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19216509" @default.
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