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Revisiting the pro-oxidant activity of copper: interplay of ascorbate, cysteine, and glutathione (2023)
Journal Article
Falcone, E., Stellato, F., Vileno, B., Bouraguba, M., Lebrun, V., Ilbert, M., …Faller, P. (2023). Revisiting the pro-oxidant activity of copper: interplay of ascorbate, cysteine, and glutathione. Metallomics, 15(7), Article mfad040. https://doi.org/10.1093/mtomcs/mfad040

Copper (Cu) is essential for most organisms, but it can be poisonous in excess, through mechanisms such as protein aggregation, trans-metallation, and oxidative stress. The latter could implicate the formation of potentially harmful reactive oxygen s... Read More about Revisiting the pro-oxidant activity of copper: interplay of ascorbate, cysteine, and glutathione.

Photochemically Mediated Ring Expansion of Indoles and Pyrroles with Chlorodiazirines: Synthetic Methodology and Thermal Hazard Assessment (2023)
Journal Article
Joynson, B. W., Cumming, G. R., & Ball, L. T. (2023). Photochemically Mediated Ring Expansion of Indoles and Pyrroles with Chlorodiazirines: Synthetic Methodology and Thermal Hazard Assessment. Angewandte Chemie International Edition, 62(31), Article e202305081. https://doi.org/10.1002/anie.202305081

We demonstrate that arylchlorodiazirines serve as photo-activated halocarbene precursors for the selective one-carbon ring expansion of N-substituted pyrroles and indoles to the corresponding pyridinium and quinolinium salts. Preliminary investigatio... Read More about Photochemically Mediated Ring Expansion of Indoles and Pyrroles with Chlorodiazirines: Synthetic Methodology and Thermal Hazard Assessment.

Fibrous TiO2 Alternatives for Semiconductor-Based Catalysts for Photocatalytic Water Remediation Involving Organic Contaminants (2023)
Journal Article
Da Silva, D. R., Mapukata, S., Currie, S., Kitos, A. A., Lanterna, A. E., Nyokong, T., & Scaiano, J. C. (2023). Fibrous TiO2 Alternatives for Semiconductor-Based Catalysts for Photocatalytic Water Remediation Involving Organic Contaminants. ACS Omega, 8(24), 21585-21593. https://doi.org/10.1021/acsomega.3c00781

Water decontamination remains a challenge in several developed and developing countries. Affordable and efficient approaches are needed urgently. In this scenario, heterogeneous photocatalysts appear as one of the most promising alternatives. This ju... Read More about Fibrous TiO2 Alternatives for Semiconductor-Based Catalysts for Photocatalytic Water Remediation Involving Organic Contaminants.

Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde (2023)
Journal Article
Pinto, J., Weilhard, A., Norman, L. T., Lodge, R. W., Rogers, D. M., Gual, A., …Alves Fernandes, J. (2023). Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde. Catalysis Science and Technology, https://doi.org/10.1039/d3cy00289f

In this work, we demonstrate that the synergistic effect of PdAu nanoparticles (NPs) in hydrogenation reactions is not only related to high activity but also to their stability when compared to Pd mono-metallic NPs. To demonstrate this, a series of m... Read More about Unravelling synergistic effects in bi-metallic catalysts: deceleration of palladium–gold nanoparticle coarsening in the hydrogenation of cinnamaldehyde.

The Rydberg 3p multiplet structure of the fenchone C band absorption (2023)
Journal Article
Powis, I., & Singh, D. P. (2023). The Rydberg 3p multiplet structure of the fenchone C band absorption. Physical Chemistry Chemical Physics, 25(25), 16712-16717. https://doi.org/10.1039/d3cp01572f

The vibrationally structured 3pz Rydberg excitation is identified and assigned in the VUV absorption spectrum of fenchone with an origin at 6.31 eV, below the prominent 6.4 eV C̃ (nominally 3p) band onset. This feature cannot, however, be observed in... Read More about The Rydberg 3p multiplet structure of the fenchone C band absorption.

Why charging Li–air batteries with current low-voltage mediators is slow and singlet oxygen does not explain degradation (2023)
Journal Article
Ahn, S., Zor, C., Yang, S., Lagnoni, M., Dewar, D., Nimmo, T., …Bruce, P. G. (2023). Why charging Li–air batteries with current low-voltage mediators is slow and singlet oxygen does not explain degradation. Nature Chemistry, 15(7), 1022–1029. https://doi.org/10.1038/s41557-023-01203-3

Although Li–air rechargeable batteries offer higher energy densities than lithium-ion batteries, the insulating Li2O2 formed during discharge hinders rapid, efficient re-charging. Redox mediators are used to facilitate Li2O2 oxidation; however, fast... Read More about Why charging Li–air batteries with current low-voltage mediators is slow and singlet oxygen does not explain degradation.

Coaxial Dielectric Spectroscopy as an In-Line Process Analytical Technique for Reaction Monitoring (2023)
Journal Article
Dalligos, D. M., Pilling, M. J., Dimitrakis, G., & Ball, L. T. (2023). Coaxial Dielectric Spectroscopy as an In-Line Process Analytical Technique for Reaction Monitoring. Organic Process Research and Development, 27(6), 1094-1103. https://doi.org/10.1021/acs.oprd.3c00081

The suitability of broadband dielectric spectroscopy (DS) as a tool for in-line (in situ) reaction monitoring is demonstrated. Using the esterification of 4-nitrophenol as a test-case, we show that multivariate analysis of time-resolved DS data – col... Read More about Coaxial Dielectric Spectroscopy as an In-Line Process Analytical Technique for Reaction Monitoring.

Discovery of new imidazotetrazinones with potential to overcome tumor resistance (2023)
Journal Article
Summers, H. S., Lewis, W., Williams, H. E. L., Bradshaw, T. D., Moody, C. J., & Stevens, M. F. G. (2023). Discovery of new imidazotetrazinones with potential to overcome tumor resistance. European Journal of Medicinal Chemistry, 257, Article 115507. https://doi.org/10.1016/j.ejmech.2023.115507

We describe the design, organic synthesis, and characterization, including X-ray crystallography, of a series of novel analogues of the clinically used antitumor agent temozolomide, together with their in vitro biological evaluation. The work has res... Read More about Discovery of new imidazotetrazinones with potential to overcome tumor resistance.

Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics (2023)
Journal Article
Chio, H., Guest, E. E., Hobman, J. L., Dottorini, T., Hirst, J. D., & Stekel, D. J. (2023). Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics. Journal of Molecular Graphics and Modelling, 123, Article 108508. https://doi.org/10.1016/j.jmgm.2023.108508

Antibiotics enter the environment through waste streams, where they can exert selective pressure for antimicrobial resistance in bacteria. However, many antibiotics are excreted as partly metabolized forms, or can be subject to partial breakdown in w... Read More about Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics.

AI4Green: An Open-Source ELN for Green and Sustainable Chemistry (2023)
Journal Article
Boobier, S., Davies, J. C., Derbenev, I. N., Handley, C. M., & Hirst, J. D. (2023). AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. Journal of Chemical Information and Modeling, 63(10), 2895–2901. https://doi.org/10.1021/acs.jcim.3c00306

An Electronic Laboratory Notebook (ELN) combining features, including data archival, collaboration tools, and green and sustainability metrics for organic chemistry, is presented. AI4Green is a web-based application, available as open-source code and... Read More about AI4Green: An Open-Source ELN for Green and Sustainable Chemistry.

Quantitative Raman microscopy to describe structural organisation in hollow microcrystals built from silicon catecholate and amines (2023)
Journal Article
Volkov, V. V., Blundell, T. J., Argent, S., & Perry, C. C. (2023). Quantitative Raman microscopy to describe structural organisation in hollow microcrystals built from silicon catecholate and amines. Dalton Transactions, 52(21), 7249-7257. https://doi.org/10.1039/d3dt00856h

Macroscopic scale hollow microcrystals are a promising group of materials for gas and liquid uptake as well as sensing. In this contribution we describe the structure of hollow hexagonal cross-section crystals formulated as salts of a silicon catecho... Read More about Quantitative Raman microscopy to describe structural organisation in hollow microcrystals built from silicon catecholate and amines.

Hydroperoxide-Mediated Degradation of Acetonitrile in the Lithium–Air Battery (2023)
Journal Article
McNulty, R. C., Jones, K. D., Holc, C., Jordan, J. W., Bruce, P. G., Walsh, D. A., …Johnson, L. R. (2023). Hydroperoxide-Mediated Degradation of Acetonitrile in the Lithium–Air Battery. Advanced Energy Materials, 13(3), Article 2300579. https://doi.org/10.1002/aenm.202300579

Understanding and eliminating degradation of the electrolyte solution is arguably the major challenge in the development of high energy density lithium–air batteries. The use of acetonitrile provides cycle stability comparable to current state-of-the... Read More about Hydroperoxide-Mediated Degradation of Acetonitrile in the Lithium–Air Battery.

Homotropic Cooperativity in Iron-Catalyzed Alkyne Cyclotrimerizations (2023)
Journal Article
Geer, A. M., Navarro, J., Alamán-Valtierra, P., Coles, N. T., Kays, D. L., & Tejel, C. (2023). Homotropic Cooperativity in Iron-Catalyzed Alkyne Cyclotrimerizations. ACS Catalysis, 13, 6610-6618. https://doi.org/10.1021/acscatal.3c00764

Enhancing catalytic activity through synergic effects is a current challenge in homogeneous catalysis. In addition to the well-established metal-metal and metal-ligand cooperation, we showcase here an example of self-activation by the substrate in co... Read More about Homotropic Cooperativity in Iron-Catalyzed Alkyne Cyclotrimerizations.

The DNA replication initiation protein DnaD recognises a specific strand of the Bacillus subtilis chromosome origin (2023)
Journal Article
Winterhalter, C., Pelliciari, S., Stevens, D., Fenyk, S., Marchand, E., Cronin, N., …Murray, H. (2023). The DNA replication initiation protein DnaD recognises a specific strand of the Bacillus subtilis chromosome origin. Nucleic Acids Research, 51(9), 4322-4340. https://doi.org/10.1093/nar/gkad277

Genome replication is a fundamental biological activity shared by all organisms. Chromosomal replication proceeds bidirectionally from origins, requiring the loading of two helicases, one for each replisome. However, the molecular mechanisms underpin... Read More about The DNA replication initiation protein DnaD recognises a specific strand of the Bacillus subtilis chromosome origin.

Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode (2023)
Journal Article
James, T., Bradford, J., Kerfoot, J., Korolkov, V. V., Alkhamisi, M., Taniguchi, T., …Beton, P. H. (2023). Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode. Molecular Physics, 121(7-8), Article e2197081. https://doi.org/10.1080/00268976.2023.2197081

Monolayers of free base phthalocyanine (H2Pc) are grown on monolayer and few-layer exfoliated flakes of hexagonal boron nitride (hBN) which are subsequently integrated into a van der Waals tunnel diode. This heterostructure consists of two thin hBN f... Read More about Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode.

The Replicative DnaE Polymerase of Bacillus subtilis Recruits the Glycolytic Pyruvate Kinase (PykA) When Bound to Primed DNA Templates (2023)
Journal Article
Holland, A., Pitoulias, M., Soultanas, P., & Janniere, L. (2023). The Replicative DnaE Polymerase of Bacillus subtilis Recruits the Glycolytic Pyruvate Kinase (PykA) When Bound to Primed DNA Templates. Life, 13(4), Article 965. https://doi.org/10.3390/life13040965

The glycolytic enzyme PykA has been reported to drive the metabolic control of replication through a mechanism involving PykA moonlighting functions on the essential DnaE polymerase, the DnaC helicase and regulatory determinants of PykA catalytic act... Read More about The Replicative DnaE Polymerase of Bacillus subtilis Recruits the Glycolytic Pyruvate Kinase (PykA) When Bound to Primed DNA Templates.

Diphosphoryl‐functionalized Polyoxometalates: Structurally and Electronically Tunable Hybrid Molecular Materials (2023)
Journal Article
Amin, S. S., Jones, K. D., Kibler, A. J., Damian, H. A., Cameron, J. M., Butler, K. S., …Newton, G. N. (2023). Diphosphoryl‐functionalized Polyoxometalates: Structurally and Electronically Tunable Hybrid Molecular Materials. Angewandte Chemie International Edition, 62(23), Article e202302446. https://doi.org/10.1002/anie.202302446

Herein, we report the synthesis and characterization of a new class of hybrid Wells–Dawson polyoxometalate (POM) containing a diphosphoryl group (P2O6X) of the general formula [P2W17O57(P2O6X)]6− (X=O, NH, or CR1R2). Modifying the bridging unit X was... Read More about Diphosphoryl‐functionalized Polyoxometalates: Structurally and Electronically Tunable Hybrid Molecular Materials.

A Redox-Relay Heck Approach to Substituted Tetrahydrofurans (2023)
Journal Article
Byrne, T. J. M., Mylrea, M. E., & Cuthbertson, J. D. (2023). A Redox-Relay Heck Approach to Substituted Tetrahydrofurans. Organic Letters, 25(13), 2361-2365. https://doi.org/10.1021/acs.orglett.3c00769

An operationally simple and efficient strategy for the synthesis of substituted tetrahydrofurans from readily available cis-butene-1,4-diol is described. A redox-relay Heck reaction is used to rapidly access cyclic hemiacetals that can be directly re... Read More about A Redox-Relay Heck Approach to Substituted Tetrahydrofurans.