Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation

► Hydrogen bonds (HBs) were formed between anions and hydroxyl protons of cellulose. ► Cl− anion and O atom of both [CH3COO]− and [(CH3O)2PO2]− are better HB acceptors. ► HB interactions increase with increasing electronegativity of the HB acceptors. ► HB interactions decrease with increasing chain length due to the steric effect. ► Addition of electron-withdrawing group in anions decreases the HB formation ability.