Journal article
Semi-Empirical Study of a pH-Switchable [2] Rotaxane
MRS proceedings, v 741, pp 191-196
2002
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.
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Details
- Title
- Semi-Empirical Study of a pH-Switchable [2] Rotaxane
- Creators
- Laura Frankfort - Department of Chemistry, Drexel University, 3141 Chestnut Street, Philadelphia, PA, 19104Karl Sohlberg - Drexel University
- Contributors
- A.A. Ayon (Editor)T. Buchheit (Editor)D.A. LaVan (Editor)M. Madou (Editor)
- Publication Details
- MRS proceedings, v 741, pp 191-196
- Publisher
- Cambridge University Press
- Number of pages
- 6
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Scopus ID
- 2-s2.0-0042510478
- Other Identifier
- 991019174899204721