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Pm3 Calculations On the Complexation of α-Cyclodextrin With the Ground and Excited Quinone

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PM3 calculations were performed on the inclusion complexation of α-cyclodextrin (α-CD) with the ground and excited quinones from a complete and unrestricted geometry optimization and conformational analysis. It was found that the complexation of α-CD with the triplet quinone was significantly more favourable than that with the singlet one. Hence, caution should be given when extrapolating excited state behaviour to the supramolecular systems in their ground state.

Affiliations: 1: Department of Chemistry and CAS Laboratory of Bond-Selective Chemistry, University of Science and Technology of China, Hefei 230026, P.R. CHINA


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