Portal de Periódicos da CAPES

Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch

2004; American Chemical Society; Volume: 126; Issue: 42 Linguagem: Inglês

10.1021/ja036498x

1943-2984

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

Quantum and electron transport phenomena

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.