DFT study on the dissolution mechanisms of α-cyclodextrin and chitobiose in ionic liquid

As the potential substitute of fossil fuels, cyclodextrin and chitosan dissolved in [Emim][OAc] were investigated using DFT method, in which non-covalent interactions were identified as the driving force. Both anion and cation in ionic liquid interacting with cyclodextrin and chitosan contributed to the dissolution reaction. AIM, RDG and NBO analyses were employed to characterize the nature of the intermolecular interactions.