PM3 calculations on the complexation of α-cyclodextrin with the ground and excited quinone

PM3 calculations on the complexation of α-cyclodextrin with the ground and excited quinone 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

PM3 calculations on the complexation of α-cyclodextrin with the ground and excited quinone

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Publisher
Brill Academic Publishers
Copyright
Copyright © 2000 by VSP
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856700X00273
Publisher site
See Article on Publisher Site

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.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jan 1, 2000

References

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