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Conformational isomers of linear rotaxanes

Sevick, Edith M.; Williams, David R. M.


We examine a simple model of rotaxane structure, with 3 asymmetric rings interacting via repulsive power-law forces. This interlocked molecule exhibits conformational isomerisation which is different from that of molecules whose connectedness is through covalent bonds. The rings are free to translate along and rotate around the axle, and hence weak interaction forces between the rings can lead to distinct rotamer states. We use energy minimisation to determine these states exactly, and show...[Show more]

CollectionsANU Research Publications
Date published: 2014-09-16
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4895556


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