Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch
- 30 September 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 126 (42) , 13562-13563
- https://doi.org/10.1021/ja036498x
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.This publication has 17 references indexed in Scilit:
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