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J Am Chem Soc. 2004 Oct 27;126(42):13562-3.

Mechanism of the Stoddart-Heath bistable rotaxane molecular switch.

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  • 1Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.


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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