Celebrating Women in Chemistry

This International Women’s Day, the editors of Communications Chemistry reflect on the responsibilities that journal editors have towards promoting gender equity in STEM, and outline some of the ways in which editors can show up for women in chemistry.

In celebration of International Women’s Day, on 6 March 2020 the University of Nottingham hosted its second Women in Chemistry conference. Or, as branded by a security guard at the host building, a ‘chemical ladies’ meeting’. Victoria Richards recounts the event and shares key take-home messages from the speakers.

Efforts to address equitable access to education and research in chemistry are ongoing in many countries around the world. Here, Professor Hind A. Al-Abadleh provides a personal account of her contributions to equity, diversity, and inclusion in the Canadian chemistry community.

Hear from Professor Nathalie Katsonis on her academic journey and passions, her thoughts on the future directions of chemical research, and her experience of being an Editorial Board Member for Communications Chemistry.

Professor Kristin Wustholz answers questions on her scientific career, scientific developments she is excited about and directions the spectroscopy and photochemistry communities should focus on, as well as her experience of being an Editorial Board Member for Communications Chemistry.

[n]cycloparaphenylenes feature extensive para-conjugation that leads to useful electronic and optoelectronic properties, but their strained topology prevents their conversion into planar macrocycles. Now, on-surface coupling of cleverly designed precursors affords planar π-extended [12]cycloparaphenylene.

Strong emergence is the main form of emergence that has been defended with respect to chemistry, and in particular molecular structure. Here, the author spells out this form of emergence, proposes new ways in which one can further explore the question of emergence, and explains why investigating emergence should be of interest not only to philosophers but to chemists as well.

Interfacing ultrasmall metal nanoclusters (NCs) with proteins can present a dual opportunity: proteins can be used for protecting NCs, and the surface ligands of NCs may interact with proteins. Here, the authors identify and discuss remaining open questions surrounding the bio-NC interface that call for future research efforts.

‘Molecular surgery’ is a useful method through which to create endohedral fullerenes that aren’t accessible by conventional physical methods of trapping small atoms and molecules. Here, the authors review the organic chemistry behind molecular surgery, describing the methods to access open-cage intermediates alongside the cage-closing chemistry.

The spherulite morphology is common among crystalline materials and melt-crystallized products, however, the structural determination of spherulites by X-ray diffraction remains difficult due to their polycrystalline nature. Here, the authors report the direct structure determination of the polymorphism of vemurafenib in compact spherulite form using 3D electron diffraction.

Lipid peroxidation plays an important role in cell signaling and disease as well as therapy, however, the effect on the membrane structure and mechanical behavior remains poorly understood. Here, the authors report the direct and quantitative measurement of the bilayer’s structure and viscoelastic properties upon peroxidation of lipid membranes.

While stimuli-responsive metal-organic frameworks have been widely investigated, much less is understood about structural flexibility in their covalent counterparts. Here, 3D diamondoid covalent-organic frameworks are studied via dynamic free energy simulations, revealing key insight into how the nature of the building blocks and the degree of interpenetration contribute to framework flexibility.

Protoamphiphiles – prebiotically plausible components of protocell membranes – could originate from a diverse set of amphiphiles, but studies so far have mostly been limited to fatty acid-based model systems. Here, the authors elucidate the abiotic synthesis of N-acyl amino acids under wet-dry cycles from amino acids and monoglycerides, characterize their vesicle formation and ability to act as a substrate for lipopeptide synthesis, thereby demonstrating N-acyl amino acids as a promising model protoamphiphile.

Hexahydromethanocarbazole is a bridged polycyclic scaffold present in drugs and photoactive organic materials, however the efficient synthesis of this scaffold remains challenging. Here, the authors develop a multicomponent reaction cascade via phenylnorbornyl palladium species to generate hexahydromethanocarbazole-based libraries with CYP11B1 inhibition activity.

Tropolones harbor a non-benzenoid aromatic scaffold and display a wide-range of bioactivities, however, the cyclic derivatives of aminotroponimines remain underexplored. Here, the authors develop a one-pot synthesis of N^Alkyl/C^Aryl-substituted cyclic-aminotropiminium carboxylate derivatives with promising anticancer properties.

Site-selective thionation is a powerful strategy to access heavyatom-free small-molecule photosensitizers for photodynamic therapy. Here, a series of sulfur-substituted benzothioxanthene chromophores is synthesized and the sequential insertion of sulfur atoms is shown to result in strong and concomitant optimization of both light absorption and therapeutic activity.

Understanding the mechanisms of virus-induced cell modifications is critical for the development of diagnostics and antiviral treatments. Here, confocal Raman microspectroscopy is demonstrated to be a useful tool to study biochemical modifications in cells caused by SARS-CoV-2 infection.

Cyclodipeptide synthases (CDPSs) generate a wide range of cyclic dipeptides using aminoacylated tRNAs as substrates, however the substrate selection mechanism is not yet known. Here, the authors investigate the substrate promiscuity of two histidine-incorporating CDPSs to generate an extensive library of products which complement the chemical realm of histidine-containing cyclic dipeptides.

The RquA protein is required for rhodoquinone biosynthesis; however, its exact function is not yet known. Here, the authors demonstrate that RquA is homologous to SAM-dependent methyltransferases but functions as an aminotransferase using Mn²⁺ as cofactor to convert ubiquinone to rhodoquinone.

Next-generation genome sequencing technologies have revolutionized the life sciences, however all sequencing platforms require nucleic acid pre-processing to generate suitable libraries for sequencing. Here, oligonucleotide-tethered 2′,3′-dideoxynucleotide terminators bearing universal priming sites are synthesised and incorporated by DNA polymerases, allowing integration of the fragmentation step into the library preparation workflow while also enabling the obtained fragments to be readily labeled by platform-specific adapters.

Deep generative neural networks are increasingly exploited for drug discovery, but often the majority of generated molecules are predicted to be inactive. Here, an optimized protocol for generative models with reinforcement learning is derived and applied to design potent epidermal growth factor inhibitors.

Electrically conductive two-dimensional metal–organic frameworks have emerged as promising materials for electronic and energy storage devices, but their stacked nature offers limited accessibility to the framework pores. Now, pillaring a conductive 2D MOF is shown to enhance gravimetric capacitance by more than double.

Organic–inorganic lead halide perovskites are highly promising materials for solar cell devices, but their widespread commercialization is hindered by their poor environmental stability. Now, porous organic cages are shown to stabilize methylammonium lead iodide films under hot and humid conditions.

To reach a net-zero energy economy by 2050, it is critical to develop negative emission technologies, such as CO₂ reduction electrolyzers, but these devices still suffer from various issues including low utilization of CO₂ because of its cross-over from the cathode to the anode. This comment highlights the recent innovative design of membrane electrode assembly, utilizing a bipolar membrane and catholyte layer that blocks CO₂ cross-over and enables high CO₂ single-pass utilization.

Chromia is an important additive used in uranium dioxide fuel fabrication, but its incorporation mechanism is still not fully understood. Here, the authors use X-ray absorption spectroscopy, including both near edge and extended fine structure regions, to resolve the local structure and valence state of chromium, as divalent, in uranium dioxide.

The chemical stability of alkali halides has caused them to be exploited as inert media in high-pressure, high-temperature experiments. Here, NaCl and KCl are unexpectedly found to react with yttrium, dysprosium and iron oxide in a laser-heated diamond anvil cell, producing Y₂Cl, DyCl, Y₂ClC and Dy₂ClC at ~40 GPa and 2000 K and FeCl₂ at ~160 GPa and 2100 K.

Coupling the photo-oxidation of biomass-derived substrates with water splitting in a photoelectrochemical cell enables efficient hydrogen generation at the cathode. Here, a photoelectrochemical device employing a nanostructured WO₃ photoanode displays photocurrents of 6.5 mA cm⁻² through oxidation of glucose, in turn producing valuable products in the form of gluconic and glucaric acids, erythrose and arabinose.

Structural defects in metal–organic frameworks can be exploited to tune material properties. Here, a combined theoretical and experimental study demonstrates that the introduction of defects to UiO-66 alters its nature from hydrophobic to hydrophilic, affecting the adsorption mechanism of polar and non-polar molecules.

Biosourced and biodegradable organic electrode materials are investigated for environmentally benign energy storage, but their performance at higher current density is often poor. Here, the authors construct electrodes with quinone-based species from Sepia melanin and tannins on treated carbon paper and observe electrode capacitance as high as 1355 mF cm⁻² at current densities up to 10 A g⁻¹.

Microenvironment engineering through electrolyte optimization is a promising approach to mitigate catalyst poisoning effects in electrochemical systems, but the role of electrolyte anions is not fully understood. Here, in a combined experimental-theoretical evaluation, the authors study the effects of different acidic electrolytes (pH 1) on platinum for hydrogen (HER/HOR) and oxygen electrocatalysis (ORR/OER), finding that oxygen reduction performance can be improved 4-fold using nitric rather than sulfuric acid.

Electrospray ionization (ESI) mass spectrometry is invaluable for studying complex biological systems, and although lipid nanodiscs are a powerful tool for the study of membrane proteins, a lack of clear understanding of the ESI mechanism presents a challenge for spectral interpretation and assignments. Here, the authors study the release behavior of lipid nanodiscs from charged nano-droplets in the ESI process using microsecond atomistic molecular dynamics simulations.

Photoinduced isomerization reactions can be used to efficiently dissipate absorbed energy in photosystems such as molecular motors, but the ultrafast processes are challenging to characterize. Here, the authors track the formation of the E and Z isomers of ethyl sinapate in real time via transient vibrational absorption spectroscopy and find that photoinduced internal conversion occurs at multiple points along the potential energy surface.

Understanding the relative strengths of metal–ligand and metal–metal interactions in ligated nanoclusters is key to tailoring their properties. Here, collision-induced dissociation of two series of atomically precise metal sulfide nanoclusters provides insight into the modulation of the core–ligand interactions of the atomically precise metal chalcogenide clusters.

Iron is the most abundant redox active transition metal in mineral dust, but its role in nitrogen-containing organic carbon formation remains largely unexplored. Here, the authors show that Fe(III) catalyzes the dark oxidative oligomerization of o- and p-aminophenols under simulated aerosol and cloud conditions.

Practical liquid fuels involve hundreds of chemical species, making the prediction of mixture properties a key bottleneck for fuel design. Here, the authors develop an artificial intelligence framework to predict how interactions between molecules correlate with specific fuel properties and propose an optimized fuel mix.

Trimethylamine N-oxide (TMAO) protects organisms from the damaging effects of deep-sea high pressure, but it is not well understood how pressure and TMAO in combination perturb the water structure. Here, the authors use neutron scattering coupled with computational modelling of water at 25 bar and 4 kbar in the presence and absence of TMAO to propose an “osmolyte protection ratio” at which pressure and TMAO-induced energy changes effectively cancel out, which translates across scales to the organism level.

Identification of chiral molecules in multi-component mixtures of unknown compositions remains a challenge. Here, the authors show that microwave three-wave mixing that uses broad-spectrum fields can detect chiral molecules in enantiomeric excess without prior chemical knowledge of the sample.