Molecular modeling of syringyl and p-hydroxyphenyl beta-O-4 dimers. Comparative study of the computed and experimental conformational properties of lignin beta-O-4 model compounds.

@article{Besombes2003MolecularMO,
  title={Molecular modeling of syringyl and p-hydroxyphenyl beta-O-4 dimers. Comparative study of the computed and experimental conformational properties of lignin beta-O-4 model compounds.},
  author={St{\'e}phane Besombes and Danielle Robert and J P Utille and François R. Taravel and Karim Mazeau},
  journal={Journal of agricultural and food chemistry},
  year={2003},
  volume={51 1},
  pages={34-42}
}
As a new approach for the study of the ultrastructure of lignin, the conformational preferences of lignin beta-O-4 model compounds have been investigated by molecular modeling. The computed results have been compared with the experimental data (X-ray crystal structures and (3)J(H)(alpha)(H)(beta) NMR coupling constant values) reported in the literature. This comparison has led to an improved understanding of the influence of the structure, stereochemistry, and intramolecular H-bonding upon the… CONTINUE READING