Conformational isomers of linear rotaxanes

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

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    8 Citations (Scopus)

    Abstract

    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 that there can be transitions from asymmetric to symmetric states by varying the bond lengths. We also use classical statistical mechanics to show the effect of thermal noise.

    Original languageEnglish
    Article number114904
    JournalJournal of Chemical Physics
    Volume141
    Issue number11
    DOIs
    Publication statusPublished - 21 Sept 2014

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