Mechanism of the Stoddart-Heath bistable rotaxane molecular switch

被引：75

作者：

Deng, WQ ^{[1
]}

Muller, RP ^{[1
]}

Goddard, WA ^{[1
]}

机构：

[1] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 126卷 / 42期

关键词：

D O I：

10.1021/ja036498x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. Copyright © 2004 American Chemical Society.

引用

页码：13562 / 13563

页数：2

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