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Triangular cyclic rotaxanes: Size, fluctuations, and switching properties

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dc.contributor.authorReddy, Prithvi
dc.contributor.authorSevick, Edith M
dc.contributor.authorWilliams, David
dc.date.accessioned2021-12-17T04:49:45Z
dc.date.issued2018
dc.date.updated2020-11-23T12:00:31Z
dc.description.abstractWe examine one of the simplest cyclic rotaxanes - a molecule made from three rods with variable length between 0 and L. This [3]rotaxane, unlike a traditional molecule, shows significant size and shape fluctuations. We quantify these using a number of different measures. In particular, we show that the average angles are 100°,52°, and 28° and the most populated lengths lie at L,2L/3, and L/3. The triangles are usually obtuse. We discuss the area allowed within the triangle for inclusion compounds. Inspired by the linear rotaxane switches, we also consider the statistical mechanics of switching when stations with attractive interactions promote small-cycle areas.en_AU
dc.format.mimetypeapplication/pdfen_AU
dc.identifier.issn0027-8424en_AU
dc.identifier.urihttp://hdl.handle.net/1885/256658
dc.language.isoen_AUen_AU
dc.publisherNational Academy of Sciences (USA)en_AU
dc.rights© 2018 The Authorsen_AU
dc.sourcePNAS - Proceedings of the National Academy of Sciences of the United States of Americaen_AU
dc.subjectrotaxanesen_AU
dc.subjectcyclic moleculesen_AU
dc.subjectinclusionsen_AU
dc.subjectstatsitical mechanicsen_AU
dc.subjectrandom trianglesen_AU
dc.titleTriangular cyclic rotaxanes: Size, fluctuations, and switching propertiesen_AU
dc.typeJournal articleen_AU
local.bibliographicCitation.issue38en_AU
local.bibliographicCitation.lastpage9372en_AU
local.bibliographicCitation.startpage9367en_AU
local.contributor.affiliationReddy, Prithvi , College of Science, ANUen_AU
local.contributor.affiliationSevick, Edith M, College of Science, ANUen_AU
local.contributor.affiliationWilliams, David, College of Science, ANUen_AU
local.contributor.authoruidReddy, Prithvi , u5021997en_AU
local.contributor.authoruidSevick, Edith M, u9609037en_AU
local.contributor.authoruidWilliams, David, u4054223en_AU
local.description.embargo2099-12-31
local.description.notesImported from ARIESen_AU
local.identifier.absfor030704 - Statistical Mechanics in Chemistryen_AU
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciencesen_AU
local.identifier.ariespublicationu4485658xPUB135en_AU
local.identifier.citationvolume115en_AU
local.identifier.doi10.1073/pnas.1715790115en_AU
local.identifier.scopusID2-s2.0-85053520873
local.publisher.urlhttps://www.pnas.org/contenten_AU
local.type.statusPublished Versionen_AU

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