Carbon-13 chemical shift tensors of disaccharides: measurement, computation and assignment.
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.
Shao
Limin
L
School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK.
Yates
Jonathan R
JR
Titman
Jeremy J
JJ
D002236:Carbohydrate Conformation; D002247:Carbon Isotopes / Q000737:chemistry*; D004187:Disaccharides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D014961:X-Ray Diffraction
D002247:Carbon Isotopes; D004187:Disaccharides