The Structure of Cellulose by Conformational Analysis. Part 2: The Cellulose Polymer Chain

Abstract

Conformational analysis studies on the tertiary structure of cellotetraose, methyl-β-cellotetraoside and single cellulose chains were carried out by using calculation of Van der Waal, H-bond, electrostatic and torsional energy interactions between the atoms and molecular groups in both the skeleton and side chains of the cellulose polymer. The β-glucosidic linkages connecting two monomers were proved to be in different (φ°,ψ°) conformation, with different rotational energy barriers and with different H-bond shielding than the β-glucosidic linkages within the cellobiose-like monomers. This confirms the anomalies in hydrolitic behaviour of cellulose reported by other authors. H-bonds and Van der Waal's forces were the predominant factors in the fixation of the most favoured conformations. The role of the H-bonds is again predominant.