Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch
Wei-Qiao Deng, Richard P. Muller, William A. Goddard III
2004J. Am. Chem. Soc., 126(42), 13562-1356377cited
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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Deng, W., Muller, R. P., & III, W. A. G. (2004). Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch. *J. Am. Chem. Soc.*, *126*(42), 13562-13563. https://doi.org/10.1021/ja036498x