Abstract
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.
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Song, KS., Liu, L., Li, XS. et al. PM3 calculations on the complexation of α-cyclodextrin with the ground and excited quinone. Res Chem Intermed 26, 319–325 (2000). https://doi.org/10.1163/156856700X00273
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DOI: https://doi.org/10.1163/156856700X00273