Molecular modeling of poly(ethylene oxide) model cofactors; 1,3,6-tri-0-galloyl-beta-D-glucose and corilagin
The most stable structures of two poly( ethylene oxide) (PEO) model cofactors, beta-1-O-galloyl-3,6-(R)- hexahydroxydiphenoyl-D-glucose (corilagin) and 1,3,6-tri-O-galloyl-beta-D-glucose (TGG), are calculated using molecular modeling and PM3 semiempirical molecular orbital theories. The theoretical PM3 structures agree with interpreted structures from experimental NMR; the glucopyranose ring of corilagin has a boat and TGG a chair conformation, for which the heats of formation, torsion angles, distances, van der Waals surface, and the infrared spectra are calculated.
cofactor corilagin tgg molecular orbital theory papermaking