Relationship between structure and three-bond proton-proton coupling constants in glycosaminoglycans.

@article{Hricovni2007RelationshipBS,
  title={Relationship between structure and three-bond proton-proton coupling constants in glycosaminoglycans.},
  author={Milo{\vs} Hricov{\'i}ni and Fero Bizik},
  journal={Carbohydrate research},
  year={2007},
  volume={342 6},
  pages={779-83}
}
Theoretical calculations using the DFT theory at the B3LYP/6-311++G(**) level were used to determine the molecular geometry of various glycosaminoglycan (GAG) molecules. Three-bond proton-proton spin-spin coupling constants ((3)J(H-C-C-H)) were then computed and compared with the published experimental data of selected mono- and disaccharides. The computed (3)J(H-C-C-H) values showed a strong dependence on the molecular geometry and varied up to 12 Hz. This dependence was expressed in a simple… CONTINUE READING

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