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| - Molecular Modeling of Syringyl and p-Hydroxyphenyl β-O-4Dimers. Comparative Study of the Computed and ExperimentalConformational Properties of Lignin β-O-4 Model Compounds
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| - As a new approach for the study of the ultrastructure of lignin, the conformational preferences oflignin β-O-4 model compounds have been investigated by molecular modeling. The computed resultshave been compared with the experimental data (X-ray crystal structures and 3JHαHβ NMR couplingconstant values) reported in the literature. This comparison has led to an improved understanding ofthe influence of the structure, stereochemistry, and intramolecular H-bonding upon the conformationalproperties of the β-O-4 dimers. A large number of low-energy conformations have been predicted forthe structures. It has also appeared that the conformational features are predominantly governed bylocal steric interactions rather than by differences in the H-bonding interactions. The threo and erythroforms differ significantly in their conformational features, with a preferential extended overall shapefor the threo form in which the bulky aromatic groups are distant from each other. Keywords: Lignin; β-O-4 structure; molecular modeling; conformational study; hydrogen bonding;X-ray crystal structure; NMR coupling constant
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