Abstract
PM3 and B3LYP/3-21+g(d) calculations were performed on theinclusion complexation ofα- and β-cyclodextrin with inorganic cationsand anions includingLi+, Na+, F-, and Cl-. Both the gas-phase interaction and solvent effect weretaken into consideration. The CD complex with an anionwas more stable than that with acation, which was in agreement with the experimentalfindings. It was proposed thathydrogen bonding between the anion and the cyclodextrincavity was the physical origin ofsuch behavior.
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