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Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart−Heath Molecular Switch

✍ Scribed by Jang, Yun Hee; Hwang, Sungu; Kim, Yong-Hoon; Jang, Seung Soon; Goddard, William A.

Book ID
120973968
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
695 KB
Volume
126
Category
Article
ISSN
0002-7863

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✍ Yuan Miao; Xueye Wang; Xin Jin; Ling Yi; Cuihuan Ren 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 423 KB

## Abstract A classical model of “molecular machine,” which acts as an ON–OFF switch for 2,2′‐bipyridyl‐3,3′‐15‐crown‐5 (**L**), has been theoretically studied. It is highly important to understand the mechanism of this switch. The alkali‐metal cations (Na^+^ and K^+^) and W(CO)~4~ fragment are int