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- W2043708247 endingPage "2883" @default.
- W2043708247 startingPage "2879" @default.
- W2043708247 abstract "Three decades after the discovery of a strong S–C–P anomeric effect in 2-diphenylphosphinoyl-1,3-dithiane (1) and 2-trimethylphosphonium-1,3-dithiane (4), its definitive interpretation is still lacking. The present study reports DFT geometry optimizations of 1-ax, 1-eq, 4-ax, and 4-eq, which do reproduce the S–C–P anomeric effect in 1 and 4, worth 5.45 and 3.08 kcal/mol, respectively (in chloroform solvent). Weinhold’s NBO analysis supports the existence of dominant nX → σ*C–Y stereoelectronic interactions that stabilize the axial conformers." @default.
- W2043708247 created "2016-06-24" @default.
- W2043708247 creator A5073766594 @default.
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- W2043708247 date "2015-02-25" @default.
- W2043708247 modified "2023-10-16" @default.
- W2043708247 title "Theoretical Examination of the S–C–P Anomeric Effect" @default.
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- W2043708247 doi "https://doi.org/10.1021/jo5029425" @default.
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