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Conformational isomers of linear rotaxanes

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

Description

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]

dc.contributor.authorSevick, Edith M.
dc.contributor.authorWilliams, David R. M.
dc.date.accessioned2015-11-01T22:55:32Z
dc.date.available2015-11-01T22:55:32Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16185
dc.description.abstractWe 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.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 2/11/15). Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.4895556
dc.sourceThe Journal of Chemical Physics
dc.titleConformational isomers of linear rotaxanes
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume141
dc.date.issued2014-09-16
local.identifier.absfor030704
local.identifier.ariespublicationu4005981xPUB832
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationSevick, Edith M, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationWilliams, David, College of Physical and Mathematical Sciences, CPMS Research School of Physics and Engineering, Department of Applied Mathematics, The Australian National University
local.identifier.essn1089-7690
local.bibliographicCitation.issue11
local.bibliographicCitation.startpage114904
local.bibliographicCitation.lastpage5
local.identifier.doi10.1063/1.4895556
local.identifier.absseo970103
dc.date.updated2015-12-10T09:19:32Z
local.identifier.scopusID2-s2.0-84907211155
local.identifier.thomsonID000342843200035
CollectionsANU Research Publications

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