Conference proceeding
Semi-empirical study of a pH-switchable [2] rotaxane
NANO-AND MICROELECTROMECHANICAL SYSTEMS (NEMS AND MEMS) AND MOLECULAR MACHINES, Vol.741
Materials Research Society Symposium Proceedings
01 Jan 2003
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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.
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Details
- Title
- Semi-empirical study of a pH-switchable [2] rotaxane
- Creators
- L FrankfortK Sohlberg
- Contributors
- D A LaVan (Editor)A A Ayon (Editor)T E Buchheit (Editor)M J Madou (Editor)
- Publication Details
- NANO-AND MICROELECTROMECHANICAL SYSTEMS (NEMS AND MEMS) AND MOLECULAR MACHINES, Vol.741
- Series
- Materials Research Society Symposium Proceedings
- Publisher
- MATERIALS RESEARCH SOCIETY
- Number of pages
- 6
- Resource Type
- Conference proceeding
- Language
- English
- Academic Unit
- Chemistry
- Identifiers
- 991019170368204721
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- Web of Science research areas
- Engineering, Mechanical
- Materials Science, Multidisciplinary
- Physics, Condensed Matter