dc.contributor.author | Calvo-Castro, Jesus | |
dc.contributor.author | Warzecha, Monika | |
dc.contributor.author | Kennedy, Alan R. | |
dc.contributor.author | McHugh, Callum J. | |
dc.contributor.author | McLean, Andrew J. | |
dc.date.accessioned | 2017-09-13T15:56:01Z | |
dc.date.available | 2017-09-13T15:56:01Z | |
dc.date.issued | 2014-07-28 | |
dc.identifier.citation | Calvo-Castro , J , Warzecha , M , Kennedy , A R , McHugh , C J & McLean , A J 2014 , ' Impact of systematic structural variation on the energetics of π−π stacking interactions and associated computed charge transfer integrals of crystalline diketopyrrolopyrroles ' , Crystal Growth & Design , vol. 14 , no. 9 , pp. 4849-4858 . https://doi.org/10.1021/cg5010165 | |
dc.identifier.issn | 1528-7505 | |
dc.identifier.other | PURE: 10230465 | |
dc.identifier.other | PURE UUID: 77e70a76-7f8d-4c85-b908-82ba4087f0d6 | |
dc.identifier.other | Scopus: 84906872195 | |
dc.identifier.other | ORCID: /0000-0003-1031-8648/work/48087077 | |
dc.identifier.uri | http://hdl.handle.net/2299/19369 | |
dc.description | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, copyright © 2014 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI: https://doi.org/10.1021/cg5010165, or ACS Articles on Request http://pubs.acs.org/page/policy/articlesonrequest/index.html/ | |
dc.description.abstract | Control over solid state structure is critical for effective performance in optoelectronic devices bearing π-conjugated charge mediating organic materials. A series of five structurally related N-benzyl-substituted diketopyrrolopyrroles (DPPs) differing ... Novel crystal structures demonstrating long molecular axis, slipped, π−π cofacial stacking motifs and associated semiconductor bands in a series of N-benzylated diketopyrrolopyrroles are reported. Through variation of just 2 atoms from 60, clear crystal structure/(computed) charge transport activity interdependency is observed, with two structures exhibiting hole transport integrals comparable to Rubrene, a highly effective positive charge carrying, organic, crystalline material | en |
dc.format.extent | 10 | |
dc.language.iso | eng | |
dc.relation.ispartof | Crystal Growth & Design | |
dc.rights | Open | |
dc.title | Impact of systematic structural variation on the energetics of π−π stacking interactions and associated computed charge transfer integrals of crystalline diketopyrrolopyrroles | en |
dc.contributor.institution | School of Life and Medical Sciences | |
dc.description.status | Peer reviewed | |
dc.relation.school | School of Life and Medical Sciences | |
dc.description.versiontype | Final Accepted Version | |
dcterms.dateAccepted | 2014-07-28 | |
rioxxterms.version | AM | |
rioxxterms.versionofrecord | https://doi.org/10.1021/cg5010165 | |
rioxxterms.type | Journal Article/Review | |
herts.preservation.rarelyaccessed | true | |
herts.rights.accesstype | Open | |