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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?.

One-pot ester and thioester formation mediated by pentafluoropyridine (PFP) (2022)
Journal Article
Beardmore, L. N., Cobb, S. L., & Brittain, W. D. (2022). One-pot ester and thioester formation mediated by pentafluoropyridine (PFP). Organic and Biomolecular Chemistry, 20(41), 8059-8064. https://doi.org/10.1039/d2ob01268e

Acyl fluorides are valuable synthetic intermediates, but in some cases they can be challenging to handle and difficult to isolate given their susceptibility to degradation. In addition, many reagents utilised to prepare acyl fluorides are incompatibl... Read More about One-pot ester and thioester formation mediated by pentafluoropyridine (PFP).

AIE-active iridium(iii) complex integrated with upconversion nanoparticles for NIR-irradiated photodynamic therapy (2022)
Journal Article
Liu, S., Han, J., Chang, Y., Wang, W., Wang, R., Wang, Z., …Bryce, M. R. (2022). AIE-active iridium(iii) complex integrated with upconversion nanoparticles for NIR-irradiated photodynamic therapy. Chemical Communications, 58(72), 10056 - 10059. https://doi.org/10.1039/d2cc03622c

The integration of an aggregation induced emission (AIE)-active Ir(III) complex and upconversion nanoparticles (UCNPs) has achieved a NIR-irradiated photosensitizer (PS), UCNPs@Ir-2-N. This PS has satisfactory biocompatibility, excellent phototoxicit... Read More about AIE-active iridium(iii) complex integrated with upconversion nanoparticles for NIR-irradiated photodynamic therapy.

Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons (2022)
Journal Article
Edkins, R. M., Hsu, Y., Fox, M. A., Yufit, D., Beeby, A., & Davidson, R. J. (2022). Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons. Organometallics, https://doi.org/10.1021/acs.organomet.2c00292

Bis-heteroleptic cyclometalated iridium complexes of the form Ir(La)2(acac), where La is a substituted 2-phenylpyridine derivative and acac is an acetylacetonato ligand, are a useful class of luminescent organometallic complexes for a range of applic... Read More about Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons.

Kasha’s Rule and Koopmans’ Correlations for Electron Tunnelling through Repulsive Coulomb Barriers in a Polyanion (2022)
Journal Article
Gibbard, J. A., & Verlet, J. R. (2022). Kasha’s Rule and Koopmans’ Correlations for Electron Tunnelling through Repulsive Coulomb Barriers in a Polyanion. Journal of Physical Chemistry Letters, 13(33), 7797-7801. https://doi.org/10.1021/acs.jpclett.2c02145

The long-range electronic structure of polyanions is defined by the repulsive Coulomb barrier (RCB). Excited states can decay by resonant electron tunnelling through RCBs, but such decay has not been observed for electronically excited states other t... Read More about Kasha’s Rule and Koopmans’ Correlations for Electron Tunnelling through Repulsive Coulomb Barriers in a Polyanion.

Synthesis and Coordination Chemistry of a Benzannulated Bipyridine: 6,6′-Biphenanthridine (2022)
Journal Article
Nemez, D. B., Lozada, I. B., Braun, J. D., Williams, J. G., & Herbert, D. E. (2022). Synthesis and Coordination Chemistry of a Benzannulated Bipyridine: 6,6′-Biphenanthridine. Inorganic Chemistry, 61(34), 13386-13398. https://doi.org/10.1021/acs.inorgchem.2c01514

The synthesis, characterization, and coordination chemistry of a doubly π-extended bipyridine analogue, 6,6′-biphenanthridine (biphe), is presented. The structure of the molecule has been determined in the solid state by X-ray diffraction, showing an... Read More about Synthesis and Coordination Chemistry of a Benzannulated Bipyridine: 6,6′-Biphenanthridine.

Comparative Analysis of a Series of pH‐Responsive Sulphonated Europium Complexes for Bioassays Monitoring Acidification (2022)
Journal Article
Fradgley, J. D., Starck, M., Lamarque, L., & Parker, D. (2022). Comparative Analysis of a Series of pH‐Responsive Sulphonated Europium Complexes for Bioassays Monitoring Acidification. European Journal of Inorganic Chemistry, 2022(32), Article e202200426. https://doi.org/10.1002/ejic.202200426

The synthesis and photophysical evaluation of a series of hydrophilic sulphonated and pH responsive luminescent europium(III) probes are reported. The Eu emission intensities and lifetimes increase very significantly on lowering pH, leading to a ‘swi... Read More about Comparative Analysis of a Series of pH‐Responsive Sulphonated Europium Complexes for Bioassays Monitoring Acidification.

Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes (2022)
Journal Article
Pander, P., Sil, A., Salthouse, R. J., Harris, C. W., Walden, M. T., Yufit, D. S., …Dias, F. B. (2022). Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(40), 15084-15095. https://doi.org/10.1039/d2tc01511k

We present an experimental and theoretical study of aggregate excited states formed by complexes of the type Pt(N^C^N)Cl, which display near-infrared (NIR) photoluminescence in film and NIR electroluminescence in OLED devices. Here, N^C^N represents... Read More about Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes.

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds (2022)
Journal Article
Dumon, A. S., Rzepa, H. S., Alamillo-Ferrer, C., Bures, J., Procter, R., Sheppard, T. D., & Whiting, A. (2022). A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds. Physical Chemistry Chemical Physics, 24(34), 20409 - 20425. https://doi.org/10.1039/d2cp02317b

We report the evaluation of density-functional-theory (DFT) based procedures for predicting 19F NMR chemical shifts at modest computational cost for a range of molecules with fluorine bonds, to be used as a tool for assisting the characterisation of... Read More about A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds.

Resonances in nitrobenzene probed by the electron attachment to neutral and by the photodetachment from anion (2022)
Journal Article
Ranković, M., Nag, P., Anstöter, C. S., Mensa-Bonsu, G., Kumar T.P., R., Verlet, J. R., & Fedor, J. (2022). Resonances in nitrobenzene probed by the electron attachment to neutral and by the photodetachment from anion. The Journal of Chemical Physics, 157(6), Article 064302. https://doi.org/10.1063/5.0101358

We probe resonances (transient anions) in nitrobenzene with the focus on the electron emission from these. Experimentally, we populate resonances in two ways: either by the impact of free electrons on the neutral molecule or by the photoexcitation of... Read More about Resonances in nitrobenzene probed by the electron attachment to neutral and by the photodetachment from anion.

Versatile, Cheap, Readily Modifiable Sample Delivery Method for Analysis of Air-/Moisture-Sensitive Samples Using Atmospheric Pressure Solids Analysis Probe Mass Spectrometry (2022)
Journal Article
Strong, K. A., Stokes, P., Parker, D., Buckley, A. K., Mosely, J. A., Brodie, C. N., & Dyer, P. W. (2022). Versatile, Cheap, Readily Modifiable Sample Delivery Method for Analysis of Air-/Moisture-Sensitive Samples Using Atmospheric Pressure Solids Analysis Probe Mass Spectrometry. Analytical Chemistry, 94(32), 11315-11320. https://doi.org/10.1021/acs.analchem.2c02039

A cheap, versatile, readily modified, and reusable glass probe system enabling delivery of solid air-/moisture-sensitive samples for mass spectrometric (MS) analysis using an Atmospheric pressure Solids Analysis Probe (ASAP) is described. The simplic... Read More about Versatile, Cheap, Readily Modifiable Sample Delivery Method for Analysis of Air-/Moisture-Sensitive Samples Using Atmospheric Pressure Solids Analysis Probe Mass Spectrometry.

Photooxidation of the Phenolate Anion is Accelerated at the Water/Air Interface (2022)
Journal Article
Jordan, C. J., Lowe, E. A., & Verlet, J. R. (2022). Photooxidation of the Phenolate Anion is Accelerated at the Water/Air Interface. Journal of the American Chemical Society, 144(31), 14012-14015. https://doi.org/10.1021/jacs.2c04935

Molecular photodynamics can be dramatically affected at the water/air interface. Probing such dynamics is challenging, with product formation often probed indirectly through its interaction with interfacial water molecules using time-resolved and pha... Read More about Photooxidation of the Phenolate Anion is Accelerated at the Water/Air Interface.

Electrostatic Fermi level tuning in large-scale self-assembled monolayers of oligo(phenylene–ethynylene) derivatives (2022)
Journal Article
Wang, X., Ismael, A., Ning, S., Althobaiti, H., Al-Jobory, A., Girovsky, J., …Ford, C. J. (2022). Electrostatic Fermi level tuning in large-scale self-assembled monolayers of oligo(phenylene–ethynylene) derivatives. Nanoscale Horizons, 7(10), 1201-1209. https://doi.org/10.1039/d2nh00241h

Understanding and controlling the orbital alignment of molecules placed between electrodes is essential in the design of practically-applicable molecular and nanoscale electronic devices. The orbital alignment is highly determined by the molecule–ele... Read More about Electrostatic Fermi level tuning in large-scale self-assembled monolayers of oligo(phenylene–ethynylene) derivatives.

Discovery of Leishmania Druggable Serine Proteases by Activity-Based Protein Profiling (2022)
Journal Article
Porta, E. O., Isern, J. A., Kalesh, K., & Steel, P. G. (2022). Discovery of Leishmania Druggable Serine Proteases by Activity-Based Protein Profiling. Frontiers in Pharmacology, 13, https://doi.org/10.3389/fphar.2022.929493

Leishmaniasis are a group of diseases caused by parasitic protozoa of the genus Leishmania. Current treatments are limited by difficult administration, high cost, poor efficacy, toxicity, and growing resistance. New agents, with new mechanisms of act... Read More about Discovery of Leishmania Druggable Serine Proteases by Activity-Based Protein Profiling.

Synthesis, Mesomorphism, Photophysics, and Device Properties of Liquid-Crystalline Pincer Complexes of Gold(III) Containing Semiperfluorinated Chains (2022)
Journal Article
Parker, R. R., Stracey, R. F., McEllin, A. J., Chen, X., Wang, Y., Williams, J. G., …Bruce, D. W. (2022). Synthesis, Mesomorphism, Photophysics, and Device Properties of Liquid-Crystalline Pincer Complexes of Gold(III) Containing Semiperfluorinated Chains. ACS Omega, 7(28), 24903-24917. https://doi.org/10.1021/acsomega.2c03669

Gold(III) complexes of C∧N∧C-coordinating 2,6-diphenylpyridine pincer ligands with arylacetylide co-ligands are known triplet emitters at room temperature. We have reported previously that by functionalizing both the pincer ligand and the phenylacety... Read More about Synthesis, Mesomorphism, Photophysics, and Device Properties of Liquid-Crystalline Pincer Complexes of Gold(III) Containing Semiperfluorinated Chains.

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.

Near-Infrared Circularly Polarised Luminescence from Helically Extended Chiral N,N,O,O -Boron Chelated Dipyrromethenes (2022)
Journal Article
Algoazy, N., Clarke, R. G., Penfold, T. J., Waddell, P. G., Probert, M. R., Aerts, R., …Knight, J. G. (2022). Near-Infrared Circularly Polarised Luminescence from Helically Extended Chiral N,N,O,O -Boron Chelated Dipyrromethenes. ChemPhotoChem, 6(9), Article e202200090. https://doi.org/10.1002/cptc.202200090

Synthetically straightforward π-extension of helically chiral N,N,O,O-boron chelated borondipyrromethenes (BODIPYs) has been achieved by incorporation of naphthyl rings into the BODIPY 3- and 5-positions. The effect of this extension on the photophys... Read More about Near-Infrared Circularly Polarised Luminescence from Helically Extended Chiral N,N,O,O -Boron Chelated Dipyrromethenes.

The Pink Box: Exclusive Homochiral Aromatic Stacking in a Bis-perylene Diimide Macrocycle (2022)
Journal Article
Penty, S. E., Zwijnenburg, M. A., Orton, G. R., Stachelek, P., Pal, R., Xie, Y., …Barendt, T. A. (2022). The Pink Box: Exclusive Homochiral Aromatic Stacking in a Bis-perylene Diimide Macrocycle. Journal of the American Chemical Society, 144(27), 12290-12298. https://doi.org/10.1021/jacs.2c03531

This work showcases chiral complementarity in aromatic stacking interactions as an effective tool to optimize the chiroptical and electrochemical properties of perylene diimides (PDIs). PDIs are a notable class of robust dye molecules and their rich... Read More about The Pink Box: Exclusive Homochiral Aromatic Stacking in a Bis-perylene Diimide Macrocycle.