Intramolecular Hydrogen Bonding in Thermally Activated Delayed Fluorescence Emitters: Is There Evidence Beyond Reasonable Doubt? (2022)
Journal Article
Hempe, M., Kukhta, N. A., Danos, A., Batsanov, A. S., Monkman, A. P., & Bryce, M. R. (2022). Intramolecular Hydrogen Bonding in Thermally Activated Delayed Fluorescence Emitters: Is There Evidence Beyond Reasonable Doubt?. Journal of Physical Chemistry Letters, 13(35), 8221-8227. https://doi.org/10.1021/acs.jpclett.2c00907

Intramolecular hydrogen bonding between donor and acceptor segments in thermally activated delayed fluorescence (TADF) materials is now frequently employed to─purportedly─rigidify the structure and improve the emission performance of these materials.... Read More about Intramolecular Hydrogen Bonding in Thermally Activated Delayed Fluorescence Emitters: Is There Evidence Beyond Reasonable Doubt?.

Quantum interference dependence on molecular configurations for cross-conjugated systems in single-molecule junctions (2022)
Journal Article
Hurtado-Gallego, J., Davidson, R., Grace, I. M., Rincón-García, L., Batsanov, A. S., Bryce, M. R., …Agraït, N. (2022). Quantum interference dependence on molecular configurations for cross-conjugated systems in single-molecule junctions. Molecular Systems Design & Engineering, 7(10), 1287-1293. https://doi.org/10.1039/d2me00074a

We report a combined experimental and computational study of seven cross-conjugated enediyne derivatives functionalised with a pendant group (diphenyl, 9-fluorenyl, 9-thioxanthene or cyclohexyl) at the central alkene site, and with thiomethyl (SMe) o... Read More about Quantum interference dependence on molecular configurations for cross-conjugated systems in single-molecule junctions.

Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter (2022)
Journal Article
Cardeynaels, T., Etherington, M. K., Paredis, S., Batsanov, A. S., Deckers, J., Stavrou, K., …Maes, W. (2022). Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(15), https://doi.org/10.1039/d1tc04913e

Colour purity and stability in multi-donor thermally activated delayed fluorescence (TADF) emitters has significant implications for commercial organic light-emitting diode (OLED) design. The formation of emissive dimer states in the well-known 1,2,3... Read More about Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter.

Vibrational Damping Reveals Vibronic Coupling in Thermally Activated Delayed Fluorescence Materials (2021)
Journal Article
Hempe, M., Kukhta, N. A., Danos, A., Fox, M. A., Batsanov, A. S., Monkman, A. P., & Bryce, M. R. (2021). Vibrational Damping Reveals Vibronic Coupling in Thermally Activated Delayed Fluorescence Materials. Chemistry of Materials, 33(9), 3066-3080. https://doi.org/10.1021/acs.chemmater.0c03783

We investigate a series of D–A molecules consisting of spiro[acridan-9,9′-fluorene] as the donor and 2-phenylenepyrimidine as the acceptor. In two of the materials, a spiro center effectively electronically isolates the D unit from (consequently) opt... Read More about Vibrational Damping Reveals Vibronic Coupling in Thermally Activated Delayed Fluorescence Materials.

Conformational Dependence of Triplet Energies in Rotationally Hindered N‐ and S‐Heterocyclic Dimers: New Design and Measurement Rules for High Triplet Energy OLED Host Materials (2021)
Journal Article
Wright, I. A., Danos, A., Montanaro, S., Batsanov, A. S., Monkman, A. P., & Bryce, M. R. (2021). Conformational Dependence of Triplet Energies in Rotationally Hindered N‐ and S‐Heterocyclic Dimers: New Design and Measurement Rules for High Triplet Energy OLED Host Materials. Chemistry - A European Journal, 27(21), 6545-6556. https://doi.org/10.1002/chem.202100036

A series of four heterocyclic dimers has been synthesized, with twisted geometries imposed across the central linking bond by ortho‐alkoxy chains. These include two isomeric bicarbazoles, a bis(dibenzothiophene‐S,S‐dioxide) and a bis(thioxanthene‐S,S... Read More about Conformational Dependence of Triplet Energies in Rotationally Hindered N‐ and S‐Heterocyclic Dimers: New Design and Measurement Rules for High Triplet Energy OLED Host Materials.

Cyclophane Molecules Exhibiting Thermally Activated Delayed Fluorescence: Linking Donor Units to Influence Molecular Conformation (2020)
Journal Article
Hempe, M., Harrison, A. K., Ward, J. S., Batsanov, A. S., Fox, M. A., Dias, F. B., & Bryce, M. R. (2021). Cyclophane Molecules Exhibiting Thermally Activated Delayed Fluorescence: Linking Donor Units to Influence Molecular Conformation. Journal of Organic Chemistry, 86(1), 429-445. https://doi.org/10.1021/acs.joc.0c02174

The synthetic methodology to covalently link donors to form cyclophane-based thermally activated delayed fluorescence (TADF) molecules is presented. These are the first reported examples of TADF cyclophanes with “electronically innocent” bridges betw... Read More about Cyclophane Molecules Exhibiting Thermally Activated Delayed Fluorescence: Linking Donor Units to Influence Molecular Conformation.

Resonance-enhanced charge delocalization in carbazole-oligoyne-oxadiazole conjugates (2020)
Journal Article
Zieleniewska, A., Zhao, X., Bauroth, S., Wang, C., Batsanov, A., Calderson, C., …Guldi, D. (2020). Resonance-enhanced charge delocalization in carbazole-oligoyne-oxadiazole conjugates. Journal of the American Chemical Society, 142(44), 18769-18781. https://doi.org/10.1021/jacs.0c04003

There are notably few literature reports of electron donor-acceptor oligoynes although they offer unique opportunities for studying charge transport through ‘all-carbon’ molecular bridges. In this context, the current study focuses on a series of car... Read More about Resonance-enhanced charge delocalization in carbazole-oligoyne-oxadiazole conjugates.

Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives (2020)
Journal Article
Dekkiche, H., Gemma, A., Tabatabaei, F., Batsanov, A. S., Niehaus, T., Gotsmann, B., & Bryce, M. R. (2020). Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives. Nanoscale, 12(36), 18908-18917. https://doi.org/10.1039/d0nr04413j

We report the synthesis and the single-molecule transport properties of three new oligo(phenyleneethynylene) (OPE3) derivatives possessing terminal dihydrobenzo[b]thiophene (DHBT) anchoring groups and various core substituents (phenylene, 2,5-dimetho... Read More about Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives.

Unusual dual-emissive heteroleptic iridium complexes incorporating TADF cyclometalating ligands (2020)
Journal Article
Benjamin, H., Zheng, Y., Kozhevnikov, V. N., Siddle, J. S., O'Driscoll, L. J., Fox, M. A., …Bryce, M. R. (2020). Unusual dual-emissive heteroleptic iridium complexes incorporating TADF cyclometalating ligands. Dalton Transactions, 49(7), 2190-2208. https://doi.org/10.1039/c9dt04672k

Five new neutral heteroleptic iridium(III) complexes IrL2(pic) (2–6) based on the archetypical blue emitter FIrpic have been synthesised. The cyclometallating ligands L are derived from 2-(2,6-F2-3-pyridyl)-4-mesitylpyridine (7), 2-(3-cyano-2,6-F2-ph... Read More about Unusual dual-emissive heteroleptic iridium complexes incorporating TADF cyclometalating ligands.

Balancing charge-transfer strength and triplet states for deep-blue thermally activated delayed fluorescence with an unconventional electron rich dibenzothiophene acceptor (2019)
Journal Article
Huang, R., Kukhta, N., Ward, J., Danos, A., Batsanov, A., Bryce, M., & Dias, F. (2019). Balancing charge-transfer strength and triplet states for deep-blue thermally activated delayed fluorescence with an unconventional electron rich dibenzothiophene acceptor. Journal of Materials Chemistry C Materials for optical and electronic devices, 7(42), 13224-13234. https://doi.org/10.1039/c9tc02175b

Manipulation of the emission properties of deep-blue emitters exhibiting thermally activated delayed fluorescence (TADF) through molecular design is challenging. We present an effective strategy to probe deeper into the role of localized (LE) and cha... Read More about Balancing charge-transfer strength and triplet states for deep-blue thermally activated delayed fluorescence with an unconventional electron rich dibenzothiophene acceptor.

Achieving Conformational Control in RTP and TADF Emitters by Functionalization of the Central Core (2019)
Journal Article
Kukhta, N., Huang, R., Batsanov, A., Bryce, M., & Dias, F. (2019). Achieving Conformational Control in RTP and TADF Emitters by Functionalization of the Central Core. Journal of Physical Chemistry C, 123(43), 26536-26546. https://doi.org/10.1021/acs.jpcc.9b08238

Three new symmetrical donor–acceptor–donor (D–A–D)-type molecules were prepared with phenothiazine (PTZ) as electron donors and 9,9-dimethylthioxanthene (TX) as the electron acceptor. The PTZ groups are attached at different positions on the acceptor... Read More about Achieving Conformational Control in RTP and TADF Emitters by Functionalization of the Central Core.

Molecular Design Strategies for Color Tuning of Blue TADF Emitters (2019)
Journal Article
Stachelek, P., Ward, J. S., dos Santos, P. L., Danos, A., Colella, M., Haase, N., …Monkman, A. P. (2019). Molecular Design Strategies for Color Tuning of Blue TADF Emitters. ACS Applied Materials and Interfaces, 11(30), 27125-27133. https://doi.org/10.1021/acsami.9b06364

New thermally activated delayed fluorescence (TADF) blue emitter molecules based on the known donor−acceptor−donor (D−A−D)- type TADF molecule, 2,7-bis(9,9-dimethylacridin-10-yl)-9,9-dimethylthioxanthene- S,S-dioxide (DDMA-TXO2), are reported. The mo... Read More about Molecular Design Strategies for Color Tuning of Blue TADF Emitters.

Delayed Blue Fluorescence via Upper-triplet State Crossing from C-C Bonded Donor-Acceptor Charge-Transfer Molecules with Azatriangulene cores (2019)
Journal Article
Ward, J., Kukhta, N., Dos Santos, P., Congrave, D., Batsanov, A., Monkman, A., & Bryce, M. (2019). Delayed Blue Fluorescence via Upper-triplet State Crossing from C-C Bonded Donor-Acceptor Charge-Transfer Molecules with Azatriangulene cores. Chemistry of Materials, 31(17), 6684-6695. https://doi.org/10.1021/acs.chemmater.9b01184

We report the synthesis and structural and photophysical characterization of two series of molecules with functionalized azatriangulene electron donor cores and three pendant electron acceptor units. The presented donor and acceptor units are joined... Read More about Delayed Blue Fluorescence via Upper-triplet State Crossing from C-C Bonded Donor-Acceptor Charge-Transfer Molecules with Azatriangulene cores.

Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials (2019)
Journal Article
Etherington, M. K., Kukhta, N. A., Higginbotham, H. F., Danos, A., Bismillah, A. N., Graves, D. R., …Monkman, A. P. (2019). Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials. Journal of Physical Chemistry C, 123(17), 11109-11117. https://doi.org/10.1021/acs.jpcc.9b01458

We expose significant changes in emission color of carbazole-based thermally activated delayed fluorescence (TADF) emitters that arise through the presence of persistent dimer states in thin films and organic light-emitting diodes(OLEDs). Direct phot... Read More about Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.

Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters (2018)
Journal Article
Kukhta, N. A., Batsanov, A. S., Bryce, M. R., & Monkman, A. P. (2018). Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters. Journal of Physical Chemistry C, 122(50), 28564-28575. https://doi.org/10.1021/acs.jpcc.8b10867

Four new symmetrical donor–acceptor–donor (D–A–D)-type molecules are reported with diphenylamine (DPA) or 10,11-dihydro-5H-dibenz[b,f]azepine (Az) as electron donors and 9,9-dimethylthioxanthene-S,S-dioxide (TXO2) as the electron acceptor. The donors... Read More about Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters.

Highly luminescent 2-phenylpyridine-free diiridium complexes with bulky 1,2-diarylimidazole cyclometalating ligands (2018)
Journal Article
Congrave, D. G., Batsanov, A. S., & Bryce, M. R. (2018). Highly luminescent 2-phenylpyridine-free diiridium complexes with bulky 1,2-diarylimidazole cyclometalating ligands. Dalton Transactions, 47(46), 16524-16533. https://doi.org/10.1039/c8dt04043e

While a number of highly emissive dinuclear Ir(III) complexes have been reported, they have generally been restricted to structures based on 2-phenylpyridine (Hppy) cyclometalates. We now present a series of new hydrazide-bridged diiridium complexes... Read More about Highly luminescent 2-phenylpyridine-free diiridium complexes with bulky 1,2-diarylimidazole cyclometalating ligands.

Intramolecular Pi-Pi Interactions with a Chiral Auxiliary Ligand Control Diastereoselectivity in a Cyclometalated Ir(III) Complex (2018)
Journal Article
Congrave, D. G., Batsanov, A. S., Du, M., Liu, Y., Zhu, D., & Bryce, M. R. (2018). Intramolecular Pi-Pi Interactions with a Chiral Auxiliary Ligand Control Diastereoselectivity in a Cyclometalated Ir(III) Complex. Inorganic Chemistry, 57(20), 12836-12849. https://doi.org/10.1021/acs.inorgchem.8b02034

The application of a chiral auxiliary ligand to control the diastereoselectivity in the synthesis of a cyclometalated iridium(III) complex is presented. The diastereomeric iridium(III) complexes 1a and 1b are reported, in which a phenoxyoxazoline aux... Read More about Intramolecular Pi-Pi Interactions with a Chiral Auxiliary Ligand Control Diastereoselectivity in a Cyclometalated Ir(III) Complex.

Synthesis of Tetracyclic 2,3-Dihydro-1,3-diazepines from a Dinitrodibenzothiophene Derivative (2018)
Journal Article
Montanaro, S., Wright, I. A., Batsanov, A. S., & Bryce, M. R. (2018). Synthesis of Tetracyclic 2,3-Dihydro-1,3-diazepines from a Dinitrodibenzothiophene Derivative. Journal of Organic Chemistry, 83(19), 12320-12326. https://doi.org/10.1021/acs.joc.8b02029

Triply fused 1,3-diazepine derivatives have been obtained by acidic reduction of rotationally locked and sterically hindered nitro groups in the presence of an aldehyde or ketone. The nitro groups are sited on adjacent rings of a dicyanodibenzothioph... Read More about Synthesis of Tetracyclic 2,3-Dihydro-1,3-diazepines from a Dinitrodibenzothiophene Derivative.

The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores (2018)
Journal Article
Huang, R., Ward, J. S., Kukhta, N. A., Avó, J., Gibson, J., Penfold, T., …Dias, F. B. (2018). The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(34), 9238-9247. https://doi.org/10.1039/c8tc02987c

A series of novel donor–acceptor–donor (D–A–D) compounds featuring dibenzothiophene (DBT) and phenothiazine (PTZ) units are presented. A different degree of steric hindrance between the donor and acceptor fragments is achieved by the systematic chang... Read More about The influence of molecular conformation on the photophysics of organic room temperature phosphorescent luminophores.

Sky-blue emitting bridged diiridium complexes: beneficial effects of intramolecular π–π stacking (2018)
Journal Article
Congrave, D. G., Hsu, Y., Batsanov, A. S., Beeby, A., & Bryce, M. R. (2018). Sky-blue emitting bridged diiridium complexes: beneficial effects of intramolecular π–π stacking. Dalton Transactions, 47(6), 2086-2098. https://doi.org/10.1039/c7dt04201a

The potential of intramolecular π–π interactions to influence the photophysical properties of diiridium complexes is an unexplored topic, and provides the motivation for the present study. A series of diarylhydrazide-bridged diiridium complexes funct... Read More about Sky-blue emitting bridged diiridium complexes: beneficial effects of intramolecular π–π stacking.