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Regio- and conformational isomerization critical to design of efficient thermally-activated delayed fluorescence emitters [dataset] Open Access

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.

Descriptions

Resource type

Dataset

Contributors

Creator: Etherington, Marc ¹
Data collector: Etherington, Marc ¹
Creator: Monkman, Andrew P. ¹
Contact person: Monkman, Andrew P. ¹

¹ Durham University, UK

Funder

Engineering and Physical Sciences Research Council

Research methods

Other description

Additional meta-data are available at:  https://doi.org/10.17634/153015-2

Keyword

TADF Conformation data

Subject

Conformational analysis
Isomerization
Fluorescence

Location

Language

Cited in

doi:10.1038/ncomms14987

Identifier

ark:/32150/r2df65v784t
doi:10.15128/r2df65v784t

Rights

Open Data Commons - Open Database (ODC-ODbL)

Publisher

Durham University

Date Created

File Details

Depositor

A.P. Monkman

Date Uploaded

16 February 2017, 13:02:34

Date Modified

17 July 2026, 11:07:55

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Characterization

File format: msword (Microsoft Word, OpenDocument Text)

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File size: 15650239

Last modified: 2017:02:16 13:58:42+00:00

Filename: Nature Chemistry SI final.docx

Original checksum: b4f59016a77a2d9c289eaa00211aa316