All Outputs (94)

Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems (2024)
Journal Article
Blankevoort, N., Bastante, P., Davidson, R. J., Salthouse, R. J., Daaoub, A. H. S., Cea, P., …Sadeghi, H. (2024). Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems. ACS Omega, 9(7), 8471-8477. https://doi.org/10.1021/acsomega.3c09760

Thermoelectric materials have garnered significant interest for their potential to efficiently convert waste heat into electrical energy at room temperature without moving parts or harmful emissions. This study investigated the impact of the HOMO–LUM... Read More about Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems.

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.

Versatile Para‐Substituted Pyridine Lanthanide Coordination Complexes Allow Late Stage Tailoring of Complex Function (2021)
Journal Article
Starck, M., Fradgley, J. D., De Rosa, D. F., Batsanov, A. S., Papa, M., Taylor, M. J., …Parker, D. (2021). Versatile Para‐Substituted Pyridine Lanthanide Coordination Complexes Allow Late Stage Tailoring of Complex Function. Chemistry - A European Journal, 27(71), 17921-17927. https://doi.org/10.1002/chem.202103243

A series of cationic and neutral p−Br and p−NO2 pyridine substituted Eu(III) and Gd(III) coordination complexes serve as versatile synthetic intermediates. Nucleophilic aromatic substitution occurs readily at the para position under mild conditions,... Read More about Versatile Para‐Substituted Pyridine Lanthanide Coordination Complexes Allow Late Stage Tailoring of Complex Function.

Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride (2021)
Journal Article
Andrews, J. L., Nilsson Lill, S. O., Freitag-Pohl, S., Apperley, D. C., Yufit, D. S., Batsanov, A. S., …Steed, J. W. (2021). Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride. Crystal Growth and Design, 21(12), 7150-7167. https://doi.org/10.1021/acs.cgd.1c01009

This work presents an updated solid form discovery approach to the polymorphism of the anti-arrhythmic drug mexiletine hydrochloride, in which experimental and computational techniques are combined to provide a rigorous characterisation of the solid-... Read More about Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride.

Discovery of a photochemical cascade process by flow-based interception of isomerising alkenes (2021)
Journal Article
Di Filippo, M., Trujillo, C., Sánchez-Sanz, G., Batsanov, A. S., & Baumann, M. (2021). Discovery of a photochemical cascade process by flow-based interception of isomerising alkenes. Chemical Science, 12(29), https://doi.org/10.1039/d1sc02879k

Herein we report the discovery of a new photochemical cascade process through a flow-based strategy for intercepting diradicals generated from simple alkenes. This continuous process delivers a series of unprecedented polycyclic reaction products. Ex... Read More about Discovery of a photochemical cascade process by flow-based interception of isomerising alkenes.

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.

Development of a Continuous Photochemical Benzyne-Forming Process (2021)
Journal Article
Baumann, M., Bracken, C., & Batsanov, A. S. (2021). Development of a Continuous Photochemical Benzyne-Forming Process. SynOpen, 05(01), 29-35. https://doi.org/10.1055/s-0040-1706016

A continuous-flow process is presented that enables the safe generation and derivatization of benzyne under photochemical conditions. This is facilitated by a new high-power LED lamp emitting light at 365 nm. The resulting flow process effectively co... Read More about Development of a Continuous Photochemical Benzyne-Forming Process.

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.

Isoniazid-Gentisic acid cocrystallization: Solubility, Stability, Dissolution rate, Antioxidant and Flowability Properties Studies (2020)
Journal Article
Mashhadi, S. M. A., Batsanov, A. S., Sajjad, S. A., Nazir, Y., Bhatti, M. H., & Yunus, U. (2021). Isoniazid-Gentisic acid cocrystallization: Solubility, Stability, Dissolution rate, Antioxidant and Flowability Properties Studies. Journal of Molecular Structure, 1226, Article 129388. https://doi.org/10.1016/j.molstruc.2020.129388

Isoniazid (INH) is a key antitubercular agent, which exhibits poor chemical stability in the solid state associated with the hydrazide group. Cocrystallization with Gentisic Acid having antioxidant activity, may produce solid forms with improved phar... Read More about Isoniazid-Gentisic acid cocrystallization: Solubility, Stability, Dissolution rate, Antioxidant and Flowability Properties Studies.

Carbazole isomers induce ultralong organic phosphorescence (2020)
Journal Article
Chen, C., Chi, Z., Chong, K. C., Batsanov, A. S., Yang, Z., Mao, Z., …Liu, B. (2021). Carbazole isomers induce ultralong organic phosphorescence. Nature Materials, 20(February 2021), 175-180. https://doi.org/10.1038/s41563-020-0797-2

Commercial carbazole has been widely used to synthesize organic functional materials that have led to recent breakthroughs in ultralong organic phosphorescence1, thermally activated delayed fluorescence2,3, organic luminescent radicals4 and organic s... Read More about Carbazole isomers induce ultralong organic phosphorescence.

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.

Nitrogen Fixation and Biological Behavior of Nanodiamond Colloidal Solutions (2020)
Journal Article
Kurakov, A. V., Batsanov, A. S., Gavrilkin, S. M., & Batsanov, S. S. (2020). Nitrogen Fixation and Biological Behavior of Nanodiamond Colloidal Solutions. ChemPlusChem, 85(8), 1905-1911. https://doi.org/10.1002/cplu.202000437

Detonation‐produced nanodiamond, both as a powder (with adsorbed water) and especially when suspended in an aqueous colloid, can support the growth (both aerobic and anaerobic) of bacteria and fungi, which were isolated and identified by microbiologi... Read More about Nitrogen Fixation and Biological Behavior of Nanodiamond Colloidal Solutions.

Phosphorescent mono- and diiridium(III) complexes cyclometalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants (2020)
Journal Article
M'hamedi, A., & Batsanov, A. S. (2020). Phosphorescent mono- and diiridium(III) complexes cyclometalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants. Acta Crystallographica Section E: Crystallographic Communications, 76(3), 392-399. https://doi.org/10.1107/s2056989020001784

The crystal structures of tris­[9,9-dihexyl-2-(5-meth­oxy­pyridin-2-yl-κN)-9H-fluoren-3-yl-κC3]iridium pentane monosolvate, [Ir(C31H38NO)3]·C5H12, (I), di-μ2-chlorido-bis­{bis­[2-(5-fluoro­pyridin-2-yl)-9,9-dihexyl-9H-fluoren-3-yl]iridium} pentane 0.... Read More about Phosphorescent mono- and diiridium(III) complexes cyclometalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants.

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.

Excitation modulation of Eu:BPEPC based complexes as low-energy reference standards for circularly polarised luminescence (CPL) (2019)
Journal Article
Starck, M., MacKenzie, L. E., Batsanov, A. S., Parker, D., & Pal, R. (2019). Excitation modulation of Eu:BPEPC based complexes as low-energy reference standards for circularly polarised luminescence (CPL). Chemical Communications, 55(94), 14115-14118. https://doi.org/10.1039/c9cc07290j

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.