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Semi-Empirical Study of a pH-Switchable [2] Rotaxane

Published online by Cambridge University Press:  11 February 2011

Laura Frankfort  and
Karl Sohlberg
Laura Frankfort
Affiliation:
Department of Chemistry, Drexel University, 3141 Chestnut Street, Philadelphia, PA, 19104
Karl Sohlberg
Affiliation:
Department of Chemistry, Drexel University, 3141 Chestnut Street, Philadelphia, PA, 19104
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Abstract

Semi-empirical (AM1) electronic structure calculations are reported on a pH-switchable [2] rotaxane whose synthesis was reported in [Angew. Chem. Int. Ed, 36 (1997) 1904] . The [2] rotaxane possesses two cationic binding sites, with different affinities toward dibenzo [24] crown-8 (the ring component of the [2] rotaxane) depending upon the pH of the system. The computational results capture this pH-sensitive bistability, the key device-like characteristic of the rotaxane.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 761: Symposia B/C/D/F/G/NN – Molecular Electronics , 2002 , NN4.4/J7.4
Copyright
Copyright © Materials Research Society 2003

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References

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