A Theoretical Study on the Inclusion Complexation of Cyclodextrins with Inorganic Cations and Anions |
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| Authors: | Yao Fu Lei Liu Qing-Xiang Guo |
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| Affiliation: | (1) Department of Chemistry, University of Science and Technology of China, Hefei, 230026, P.R. China |
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| Abstract: | PM3 and B3LYP/3-21+g(d) calculations were performed on theinclusion complexation of - and  -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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| Keywords: | cyclodextrin inclusion complexation density functional theory solvation effect hydrogen bonding |
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