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dc.contributor.authorCalvo-Castro, Jesus
dc.contributor.authorMcHugh, Callum J.
dc.contributor.authorMcLean, Andrew J.
dc.date.accessioned2017-09-13T15:56:04Z
dc.date.available2017-09-13T15:56:04Z
dc.date.issued2015-02-28
dc.identifier.citationCalvo-Castro , J , McHugh , C J & McLean , A J 2015 , ' Torsional angle dependence and switching of inner sphere reorganisation energies for electron and hole charge transfer processes involving phenyl substituted diketopyrrolopyrroles; a density functional study ' , Dyes and Pigments , vol. 113 , pp. 609-617 . https://doi.org/10.1016/j.dyepig.2014.09.031
dc.identifier.issn1873-3743
dc.identifier.otherPURE: 10230481
dc.identifier.otherPURE UUID: 590a1ae9-5e0b-4b41-be4d-ae15b42aa3c1
dc.identifier.otherScopus: 84924300012
dc.identifier.otherORCID: /0000-0003-1031-8648/work/48087081
dc.identifier.urihttp://hdl.handle.net/2299/19370
dc.descriptionThis document is the Accepted Manuscript version of the following article: Jesus Calvo-Castro, Callum J. McHugh, Andrew J. McLean, ‘Torsional angle dependence and switching of inner sphere reorganisation energies for electron and hole transfer processes involving phenyl substituted diketopyrrolopyrroles; a density functional study’, Dyes and Pigments, Vol. 113, pp. 609-617, February 2015. The Version of Record is available online at doi: https://doi.org/10.1016/j.dyepig.2014.09.031. Published by Elsevier.
dc.description.abstractDetermination of inner sphere reorganisation energies is important in the development of organic charge mediating materials and electron transfer reactions. In this study, hole and electron inner sphere reorganisation energies, lambda(h) and lambda(e) respectively, have been computed for the first time for a series of structurally related diketopyrrolopyrrole (DPP) molecular motifs. Inner sphere reorganisation energies for self-exchange electron transfer reactions are calculated as being lower than those associated hole transfer processes in model planar phenyl and thiophenyl substituted DPP systems. It is found that lambda(e) < lambda(h) for all planar ring/DPP core structures examined. The effect on lambda(h/e) of non-planarity between phenyl substituents and DPP core is explored in detail. The relative ordering of lambda(h) and lambda(e) is dependent upon the torsional angle of phenyl rings and reverses at twist angles of greater than 60 degrees such that lambda(e) > lambda(h).en
dc.format.extent9
dc.language.isoeng
dc.relation.ispartofDyes and Pigments
dc.rightsEmbargoed
dc.titleTorsional angle dependence and switching of inner sphere reorganisation energies for electron and hole charge transfer processes involving phenyl substituted diketopyrrolopyrroles; a density functional studyen
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionDepartment of Pharmacy, Pharmacology and Postgraduate Medicine
dc.contributor.institutionPsychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit
dc.description.statusPeer reviewed
dc.date.embargoedUntil2015-10-07
dc.relation.schoolSchool of Life and Medical Sciences
dc.description.versiontypeFinal Accepted Version
dcterms.dateAccepted2015-02-28
rioxxterms.versionAM
rioxxterms.versionofrecordhttps://doi.org/10.1016/j.dyepig.2014.09.031
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
rioxxterms.licenseref.startdate2015-10-07
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue
herts.date.embargo2015-10-07
herts.rights.accesstypeEmbargoed


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