One-bond <sup>13</sup> C– <sup>13</sup> C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup> C NMR and X-ray crystallography
Timothy Tetrault, Reagan J. Meredith, Mi‐Kyung Yoon, Christopher Canizares, Allen G. Oliver, Ian Carmichael, Anthony S. Serianni
Abstract
The dependence of calculated 1 J C1,C2 values on the C1–C2–O2–H torsion angles θ 2 in several methyl aldohexopyranosides.
Topics & Concepts
ChemistryDensity functional theoryConformational isomerismCrystallographyBond lengthCoupling constantCrystal structureMolecular geometrySolid-state nuclear magnetic resonanceCarbon-13 NMRComputational chemistryPhysical chemistryNuclear magnetic resonanceMoleculeStereochemistryPhysicsOrganic chemistryParticle physicsAdvanced NMR Techniques and ApplicationsSolid-state spectroscopy and crystallographyMolecular spectroscopy and chirality