Helical frontier orbitals of conjugated linear molecules

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dc.contributor.author Hendon, Christopher H.
dc.contributor.author Tiana, Davide
dc.contributor.author Murray, Alexander T.
dc.contributor.author Carbery, David R.
dc.contributor.author Walsh, Aron
dc.date.accessioned 2018-07-05T15:29:18Z
dc.date.available 2018-07-05T15:29:18Z
dc.date.issued 2013-01
dc.identifier.citation Hendon, C. H., Tiana, D., Murray, A. T., Carbery, D. R. and Walsh, A. (2013) 'Helical frontier orbitals of conjugated linear molecules', Chemical Science, 4(11), pp. 4278-4284. doi: 10.1039/c3sc52061g en
dc.identifier.volume 4 en
dc.identifier.startpage 4278 en
dc.identifier.endpage 4284 en
dc.identifier.issn 2041-6520
dc.identifier.uri http://hdl.handle.net/10468/6422
dc.identifier.doi 10.1039/c3sc52061g
dc.description.abstract Compounds containing allenes, cumulenes and oligoynes (polyalkynes) have attracted attention for both their conformation and reactivity. Whilst the textbook molecular orbital description explains the general electronic and molecular structure of the cumulenes, there are anomalies in both the crystal structures and cycloaddition products involving oligoynes and allenes; the understanding of these molecules is incomplete. Through a computational study we elucidate that the frontier orbitals of the allene and oligoyne families are extended helices. These orbitals are the linear analogue to the Mobius aromatic systems, which also display non-linear pi interactions. The axial chirality found in allenes and oligoynes is intimately related to the topology of the frontier orbitals, and has implications for predictions of cycloaddition pathways, structure stability and spectroscopy. en
dc.description.sponsorship Royal Society (University Research Fellowship); en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry (RSC) en
dc.relation.uri http://pubs.rsc.org/en/content/articlepdf/2013/sc/c3sc52061g en
dc.rights © The Royal Society of Chemistry 2013. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence en
dc.rights.uri https://creativecommons.org/licenses/by/3.0/ en
dc.subject Metal-organic frameworks en
dc.subject One hundred years en
dc.subject Acetylenedicarboxylic acid en
dc.subject Stereoselective syntheses en
dc.subject Electronic-properties en
dc.subject 2+2 cycloaddition en
dc.subject Excited-state en
dc.subject Allene en
dc.subject Carbohelicenes en
dc.subject Conservation en
dc.title Helical frontier orbitals of conjugated linear molecules en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Davide Tiana, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: davide.tiana@ucc.ie en
dc.internal.availability Full text available en
dc.date.updated 2018-07-03T11:16:06Z
dc.description.version Published Version en
dc.internal.rssid 390926661
dc.internal.wokid WOS:000325409500025
dc.contributor.funder Royal Society en
dc.contributor.funder European Research Council en
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder University of Bath en
dc.contributor.funder Engineering and Physical Sciences Research Council en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Chemical Science en
dc.internal.copyrightchecked Yes en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress davide.tiana@ucc.ie en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP2::ERC/277757/EU/Hybrid Semiconductors: Design Principles and Material Applications/HYBRIDS en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/K004956/1/GB/Applying Long-lived Metastable States with Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials/ en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/F067496/1/GB/Modelling of Advanced Functional Materials using Terascale Computing/ en

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© The Royal Society of Chemistry 2013. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence Except where otherwise noted, this item's license is described as © The Royal Society of Chemistry 2013. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
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