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5. Two-bond ¹³ C– ¹³ C spin-coupling constants in saccharides: dependencies on exocyclic hydroxyl group conformation

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   Lin, Jieye; Meredith, Reagan J.; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S. (October 2021, Physical Chemistry Chemical Physics)

   Seven doubly 13 C-labeled isotopomers of methyl β- d -glucopyranoside, methyl β- d -xylopyranoside, methyl β- d -galactopyranoside, methyl β- d -galactopyranosyl-(1→4)-β- d -glucopyranoside and methyl β- d -galactopyranosyl-(1→4)-β- d -xylopyranoside were prepared, crystallized, and studied by single-crystal X-ray crystallography and solid-state 13 C NMR spectroscopy to determine experimentally the dependence of 2 J C1,C3 values in aldopyranosyl rings on the C1–C2–O2–H torsion angle, θ 2 , involving the C2 carbon of the C1–C2–C3 coupling pathway. Using X-ray crystal structures to determine θ 2 in crystalline samples and by selecting compounds that exhibit a relatively wide range of θ 2 values in the crystalline state, 2 J C1,C3 values measured in crystalline samples were plotted against θ 2 and the resulting plot compared to that obtained from density functional theory (DFT) calculations. For θ 2 values ranging from ∼90° to ∼240°, very good agreement was observed between the experimental and theoretical plots, providing strong validation of DFT-calculated spin-coupling dependencies on exocyclic C–O bond conformation involving the central carbon of geminal C–C–C coupling pathways. These findings provide new experimental evidence supporting the use of 2 J CCC values as non-conventional spin-coupling constraints in MA′AT conformational modeling of saccharides in solution, and the use of NMR spin-couplings not involving coupled hydroxyl hydrogens as indirect probes of C–O bond conformation. Solvomorphism was observed in crystalline βGal-(1→4)-βGlcOCH 3 wherein the previously-reported methanol solvate form was found to spontaneously convert to a monohydrate upon air-drying, leading to small but discernible conformational changes in, and a new crystalline form of, this disaccharide. 

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