Simulation of [2]rotaxane and [2]catenane compounds containing fullerene fragments. Influence of the fullerene moiety

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• 作者：Roberto Salcedo ; ^{salcevitch@gmail.com} ; Olivia Monroy ; Anabel Ruiz-Espinoza ; Lioudmila Fomina
• 关键词：Fullerenes ; [2]Catenanes ; [2]Rotaxanes ; DFT calculations
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1102
• 期：Complete
• 页码：22-29
• 全文大小：2308 K
• 卷排序：1102

文摘

New [2]catenane and [2]rotaxane molecules were designed. Fullerene is the stopper in [2]rotaxanes. Both chains are directly joint to the fullerene surface. Dispersion forces are important to reach the final geometry.