Combining Computational Chemistry and Crystallography for a Better Understanding of the Structure of Cellulose

Abstract

The approaches in this article seek to enhance understanding of cellulose at the molecular level, independent of the source and the particular crystalline form of cellulose. Four main areas of structure research are reviewed. Initially, the molecular shape is inferred from the crystal structures of many small molecules that have β-(1→4) linkages. Then, conformational analyses with potential energy calculations of cellobiose are covered, followed by the use of Atoms-In-Molecules theory to learn about interactions in experimental and theoretical structures. The last section covers models of cellulose nanoparticles. Controversies addressed include the stability of twofold screw-axis conformations, the influence of different computational methods, the predictability of crystalline conformations by studies of isolated molecules, and the twisting of model cellulose crystals.

Keywords: Ab initio calculations; Cambridge Crystal Database; Cellobiose; Cellulose; Computer modeling; Crystal structure; Fiber; Molecular mechanics; β-(1→4) Linkages.