Helical frontier orbitals of conjugated linear molecules

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dc.contributor.authorHendon, Christopher H.
dc.contributor.authorTiana, Davide
dc.contributor.authorMurray, Alexander T.
dc.contributor.authorCarbery, David R.
dc.contributor.authorWalsh, Aron
dc.contributor.funderRoyal Societyen
dc.contributor.funderEuropean Research Councilen
dc.contributor.funderSeventh Framework Programmeen
dc.contributor.funderUniversity of Bathen
dc.contributor.funderEngineering and Physical Sciences Research Councilen
dc.date.accessioned2018-07-05T15:29:18Z
dc.date.available2018-07-05T15:29:18Z
dc.date.issued2013-01
dc.date.updated2018-07-03T11:16:06Z
dc.description.abstractCompounds 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.sponsorshipRoyal Society (University Research Fellowship);en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationHendon, 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/c3sc52061gen
dc.identifier.doi10.1039/c3sc52061g
dc.identifier.endpage4284en
dc.identifier.issn2041-6520
dc.identifier.journaltitleChemical Scienceen
dc.identifier.startpage4278en
dc.identifier.urihttps://hdl.handle.net/10468/6422
dc.identifier.volume4en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP2::ERC/277757/EU/Hybrid Semiconductors: Design Principles and Material Applications/HYBRIDSen
dc.relation.projectinfo: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.projectinfo:eu-repo/grantAgreement/RCUK/EPSRC/EP/F067496/1/GB/Modelling of Advanced Functional Materials using Terascale Computing/en
dc.relation.urihttp://pubs.rsc.org/en/content/articlepdf/2013/sc/c3sc52061gen
dc.rights© The Royal Society of Chemistry 2013. This article is licensed under a Creative Commons Attribution 3.0 Unported Licenceen
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/en
dc.subjectMetal-organic frameworksen
dc.subjectOne hundred yearsen
dc.subjectAcetylenedicarboxylic aciden
dc.subjectStereoselective synthesesen
dc.subjectElectronic-propertiesen
dc.subject2+2 cycloadditionen
dc.subjectExcited-stateen
dc.subjectAlleneen
dc.subjectCarbohelicenesen
dc.subjectConservationen
dc.titleHelical frontier orbitals of conjugated linear moleculesen
dc.typeArticle (peer-reviewed)en
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