dc.contributor.author | Calvo-Castro, Jesus | |
dc.contributor.author | McHugh, Callum J. | |
dc.contributor.author | Kennedy, Alan R. | |
dc.contributor.author | Morris, Graeme | |
dc.contributor.author | Maczka, Sebastian | |
dc.contributor.author | Thomson, Connor | |
dc.date.accessioned | 2017-02-09T14:52:08Z | |
dc.date.available | 2017-02-09T14:52:08Z | |
dc.date.issued | 2016-11-22 | |
dc.identifier.citation | Calvo-Castro , J , McHugh , C J , Kennedy , A R , Morris , G , Maczka , S & Thomson , C 2016 , ' Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles ' , CrystEngComm , vol. 18 , no. 48 , pp. 9382-9390 . https://doi.org/10.1039/C6CE02261H | |
dc.identifier.issn | 1466-8033 | |
dc.identifier.other | ORCID: /0000-0003-1031-8648/work/31761217 | |
dc.identifier.uri | http://hdl.handle.net/2299/17618 | |
dc.description | This is the Accepted Manuscript version of an article accepted for publication in CyrstEngComm. Under embargo. Embargo end date: 22 November 2017. Jesus Calvo-Castrp, Sebastian Macza, Connor Thomson, Graeme Morris, Alan R. Kennedy and Callum J. McHugh, ‘Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles’, CrysEngComm, Vol 18(48): 9382-9390, first published online 22 November 2016, available at doi: 10.1039/C6CE02261H | |
dc.description.abstract | The influence of systematic variation of aryl and N-substitution on predicted charge transport behaviour in a series of crystalline diketopyrrolopyrroles is evaluated. A correct combination of substituents is revealed to maximise those properties which dictate device performance in organic single crystals based upon this structural motif. For electron transport, furan and N-alkyl substitution emerge as optimal molecular design strategies, whilst phenyl structures bearing N-benzyl substituents are shown to offer the most significant promise as highly sought after crystalline hole transport materials. | en |
dc.format.extent | 9 | |
dc.format.extent | 1375165 | |
dc.language.iso | eng | |
dc.relation.ispartof | CrystEngComm | |
dc.title | Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles | en |
dc.contributor.institution | School of Life and Medical Sciences | |
dc.contributor.institution | Department of Pharmacy, Pharmacology and Postgraduate Medicine | |
dc.contributor.institution | Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit | |
dc.contributor.institution | Centre for Health Services and Clinical Research | |
dc.description.status | Peer reviewed | |
dc.date.embargoedUntil | 2017-11-22 | |
rioxxterms.versionofrecord | 10.1039/C6CE02261H | |
rioxxterms.type | Journal Article/Review | |
herts.preservation.rarelyaccessed | true | |