Regio- and conformational isomerization critical to design of efficient thermally-activated delayed fluorescence emitters

Marc K. Etherington, Flavio Franchello, Jamie Gibson, Thomas Northey, Jose Santos, Jonathan S. Ward, Heather F. Higginbotham, Przemyslaw Data, Aleksandra Kurowska, Paloma Lays Dos Santos, David R. Graves, Andrei S. Batsanov, Fernando B. Dias, Martin R. Bryce, Thomas J. Penfold and Andrew P. Monkman ()
Additional contact information
Marc K. Etherington: Durham University
Flavio Franchello: Durham University
Jamie Gibson: School of Chemistry, Newcastle University
Thomas Northey: School of Chemistry, Newcastle University
Jose Santos: Durham University
Jonathan S. Ward: Durham University
Heather F. Higginbotham: Durham University
Przemyslaw Data: Durham University
Aleksandra Kurowska: Faculty of Chemistry, Silesian University of Technology
Paloma Lays Dos Santos: Durham University
David R. Graves: Durham University
Andrei S. Batsanov: Durham University
Fernando B. Dias: Durham University
Martin R. Bryce: Durham University
Thomas J. Penfold: School of Chemistry, Newcastle University
Andrew P. Monkman: Durham University

Nature Communications, 2017, vol. 8, issue 1, 1-11

Abstract: Abstract Regio- and conformational isomerization are fundamental in chemistry, with profound effects upon physical properties, however their role in excited state properties is less developed. Here two regioisomers of bis(10H-phenothiazin-10-yl)dibenzo[b,d]thiophene-S,S-dioxide, a donor–acceptor–donor (D–A–D) thermally-activated delayed fluorescence (TADF) emitter, are studied. 2,8-bis(10H-phenothiazin-10-yl)dibenzo[b,d]thiophene-S,S-dioxide exhibits only one quasi-equatorial conformer on both donor sites, with charge-transfer (CT) emission close to the local triplet state leading to efficient TADF via spin-vibronic coupling. However, 3,7-bis(10H-phenothiazin-10-yl)dibenzo[b,d]thiophene-S,S-dioxide displays both a quasi-equatorial CT state and a higher-energy quasi-axial CT state. No TADF is observed in the quasi-axial CT emission. These two CT states link directly to the two folded conformers of phenothiazine. The presence of the low-lying local triplet state of the axial conformer also means that this quasi-axial CT is an effective loss pathway both photophysically and in devices. Importantly, donors or acceptors with more than one conformer have negative repercussions for TADF in organic light-emitting diodes.

Date: 2017
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DOI: 10.1038/ncomms14987

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