Elucidation of reactive sites of wood modified with acetic anhydride: Insights from density functional theory calculations

, Anna Sandak, Jakub Sandak & Rene Herrera Diaz
Density functional theory (DFT) was employed to investigate the interaction of cellulose and lignin with acetic anhydride for explaining the wood modification process. Atoms in molecules (AIM) and reduced density gradient (RDG) along with non-covalent interaction (NCI) plots were used to analyse the intermolecular bonding characteristics. Cellulose was modelled with a cellobiose unit (dimer of glucose) and dibenzodioxocin was used to represent lignin model. This typical lignin model has three predominant linkages such as β-O-4,...
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