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

Density functional theory (DFT) was employed to study the dissolution mechanisms of α-cyclodextrin and chitobiose in 1-ethyl-3-methyl-imidazolium acetate ([Emim][OAc]). Geometrical analysis of the studied complexes indicated that both anion and cation in ionic liquid interacting withα-cyclodextrin and chitobiose contributed to the dissolution reaction. Intermolecular interactions in the complexes were identified as non-covalent interactions, such as hydrogen bonds, van der Waals interactions and repulsions, which were considered as the driving force of dissolution. Among them, hydrogen bonding interactions played a dominant role, which was further visualized in the real space by combination of atoms in molecules (AIM) and reduced density gradient (RDG) techniques. The nature of intermolecular orbital interactions was characterized using natural bond orbital (NBO) theory.