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dc.contributor.authorPershin, Anton
dc.contributor.authorHall, David
dc.contributor.authorLemaur, Vincent
dc.contributor.authorSancho-Garcia, Juan-Carlos
dc.contributor.authorMuccioli, Luca
dc.contributor.authorZysman-Colman, Eli
dc.contributor.authorBeljonne, David
dc.contributor.authorOlivier, Yoann
dc.identifier.citationPershin , A , Hall , D , Lemaur , V , Sancho-Garcia , J-C , Muccioli , L , Zysman-Colman , E , Beljonne , D & Olivier , Y 2019 , ' Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules ' , Nature Communications , vol. 10 , 597 .
dc.identifier.otherPURE: 257704053
dc.identifier.otherPURE UUID: 90cd7844-8636-4379-9767-941d9fe3c11f
dc.identifier.otherRIS: urn:C35ED44EDD9F65A297913F28254DE844
dc.identifier.otherRIS: Pershin2019
dc.identifier.otherScopus: 85061138931
dc.identifier.otherORCID: /0000-0001-7183-6022/work/56639118
dc.identifier.otherWOS: 000457749000006
dc.descriptionThe work was supported by the European Union’s Horizon 2020 research and innovation program under Grant Agreement N°. 646176 (EXTMOS project). A.P. acknowledges the financial support from the Marie Curie Fellowship (MILORD project, N°. 748042). Computational resources have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifiques de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11, as well as the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under the grant agreement n1117545. The St Andrews team would like to thank the Leverhulme Trust (RPG-2016-047) and EPSRC (EP/P010482/1) for financial support.en
dc.description.abstractUnlike conventional thermally activated delayed fluorescence chromophores, boron-centered azatriangulene-like molecules combine a small excited-state singlet-triplet energy gap with high oscillator strengths and minor reorganization energies. Here, using highly correlated quantum-chemical calculations, we report this is driven by short-range reorganization of the electron density taking place upon electronic excitation of these multi-resonant structures. Based on this finding, we design a series of π-extended boron- and nitrogen-doped nanographenes as promising candidates for efficient thermally activated delayed fluorescence emitters with concomitantly decreased singlet-triplet energy gaps, improved oscillator strengths and core rigidity compared to previously reported structures, permitting both emission color purity and tunability across the visible spectrum.
dc.relation.ispartofNature Communicationsen
dc.rightsCopyright The Author(s) 2019. Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit
dc.subjectQD Chemistryen
dc.titleHighly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent moleculesen
dc.typeJournal articleen
dc.contributor.sponsorThe Leverhulme Trusten
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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