Charge-transfer Interaction: A Driving Force for Cyclodextrin Inclusion Complexation

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PM3 calculations were performed on the complexation of α-cyclodextrin (α-CD) with nitrobenzene, benzoic acid, benzoate anion, 4-nitrophenol, and 4-nitrophenolate anion. The results, in agreement with the experimental observations, indicated that the complex α-CD-benzoic acid was more stable than α-CD-nitrobenzene, and α-CD-4-nitrophenolate was more stable than α-CD-4-nitrophenol. Frontier orbital analysis suggested that charge-transfer interaction led to such behaviors, and hence constituted a nontrivial driving force in the molecular recognition of α-CD.