title: Carbon-13 chemical shift tensors of disaccharides: measurement, computation and assignment.
abstract: A recently developed chemical shift anisotropy amplification solid-state nuclear magnetic resonance (NMR) experiment is applied to the measurement of the chemical shift tensors in three disaccharides: sucrose, maltose, and trehalose. The measured tensor principal values are compared with those calculated from first principles using density functional theory within the planewave-pseudopotential approach. In addition, a method of assigning poorly dispersed NMR spectra, based on comparing experimental and calculated shift anisotropies as well as isotropic shifts, is demonstrated.
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK.
authors.forename: Limin
authors.initials: L
authors.lastname: Shao
authors.forename: Jonathan R
authors.initials: JR
authors.lastname: Yates
authors.forename: Jeremy J
authors.initials: JJ
authors.lastname: Titman
mesh_terms: D002236:Carbohydrate Conformation; D002247:Carbon Isotopes / Q000737:chemistry*; D004187:Disaccharides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D014961:X-Ray Diffraction
chemical_list: D002247:Carbon Isotopes; D004187:Disaccharides