Mechanism of the Stoddart-Heath bistable rotaxane molecular switch

Wei Qiao Deng; Richard P. Muller; William A. Goddard

doi:10.1021/ja036498x

Mechanism of the Stoddart-Heath bistable rotaxane molecular switch

Wei Qiao Deng
, Richard P. Muller
, William A. Goddard

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	13562-13563
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	126
Issue number	42
DOIs	https://doi.org/10.1021/ja036498x
Publication status	Published - 27 Oct 2004
Externally published	Yes

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10.1021/ja036498x

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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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AU - Goddard, William A.

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N2 - 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.

AB - 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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JF - Journal of the American Chemical Society

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Mechanism of the Stoddart-Heath bistable rotaxane molecular switch

Abstract

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