N-Acetylated amino sugars: the dependence of NMR 3 J (HNH2)-couplings on conformation, dynamics and solvent† †Electronic supplementary information (ESI) available: Calculated energies, relative populations and calculated coupling constants of GlcNAc. See DOI: 10.1039/b705761j Click here for additional data file.

摘要

Density functional theory (DFT) calculations are used to determine the angular dependence of scalar couplings (Karplus equation) for N-acetylated amino sugars and an equation derived that can estimate bond libration from experimental measurements.