Deng, Wei-Qiao and Muller, Richard P. and Goddard, William A., III (2004) Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch. Journal of the American Chemical Society, 126 (42). pp. 13562-13563. ISSN 0002-7863. doi:10.1021/ja036498x. https://resolver.caltech.edu/CaltechAUTHORS:20170408-151049468
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Abstract
We use quantum mechanics to characterize the structure and current−voltage performance of the Stoddart−Heath rotaxane-based programmable electronic switch. We find that the current when the ring is on the DNP is 37−58 times the current when the ring is on the TTF, in agreement with experiment (ratio of 10−100). This establishes the basis for iterative experimental−theoretical efforts to optimize systems for molecule-based electronics which we illustrate by predicting the effect of adding a group such as CN to the rotaxane.
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| Additional Information: | © 2004 American Chemical Society. Received June 3, 2003; Publication Date (Web): September 30, 2004. We thank Fraser Stoddart, James Heath, Supriyo Datta, Xin Xu, and Amar Flood for helpful discussions. This research was supported by NSF-NIRT and MARCO-FENA. | |||||||||
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| Issue or Number: | 42 | |||||||||
| DOI: | 10.1021/ja036498x | |||||||||
| Record Number: | CaltechAUTHORS:20170408-151049468 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20170408-151049468 | |||||||||
| Official Citation: | Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch Wei-Qiao Deng, Richard P. Muller, and William A. Goddard III Journal of the American Chemical Society 2004 126 (42), 13562-13563 DOI: 10.1021/ja036498x | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 76036 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | 1Science Import | |||||||||
| Deposited On: | 05 May 2017 22:58 | |||||||||
| Last Modified: | 15 Nov 2021 16:57 |
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