A theoretical and experimental study on etherification of primary alcohols with the hydroxyl groups of cellulose chain (n = 1–3) in acidic condition

Etherification mechanism of primary alcohols R-CH2OH with the hydroxyl groups of cellulose chain (n = 1–3) in acidic condition were investigated by using density functional theory (DFT) and two-layer ONIOM approach. Geometry and energy of the reactants, products, reactant complexes, product complexes and transition state (TS) structures were optimized and calculated at the B3LYP/6–311 g(d,p) level, ONIOM (B3LYP/6–311 g(d,p):PM3MM) level, and...