Celebrating 5 years of Communications Chemistry

As Communications Chemistry turns five, the Editors reflect on the journal’s values, achievements, and ambitions for the years to come.

Molecules that exhibit multiple resonance thermally activated delayed fluorescence (MR-TADF) are highly efficient electroluminescent materials, but their emission mechanism is still not fully understood. Here, the emission mechanism of a representative MR-TADF molecule is studied through quantum chemistry calculations, with two consecutive decay processes unveiled.

Gas hydrates have an important role in environmental and astrochemistry, as well as energy materials, but the hydrate nucleation process is not fully understood. Here, the authors use molecular dynamics simulations to show that methane molecules gather with a three-body aggregate pattern.

An automated closed-loop system optimizes a stereoselective Suzuki-Miyaura reaction using a machine learning algorithm that incorporates unbiased and categorical process parameters.

Biomineralization allows for crystal structure, size, and morphology control over inorganic compounds, but precipitation at random compositions hinders the construction of complex nanostructures. Here, the elemental composition of a gold-titania nanocomposite photocatalyst is controlled through two inorganic precipitating peptides bound to DNA.

Liquid-liquid phase separation occurs in cells and can be induced in artificial systems, but the mechanism of the effect of molecular crowders is unclear. Here dehydration entropy-driven phase separation of model charged polymers lacking any chemical complexity or hydrophobicity is shown to be enhanced by polyethylene glycol.

As a byproduct of organic syntheses including the Wittig, Staudinger, and Mitsunobu reactions, triphenylphosphine oxide is often not recycled. Here a transformation of the waste product with metallic sodium to three organophosphorous compounds is presented.

Perovskites are widely studied as components of solar cells but their synthesis often involves toxic reagents. Here lead-free bismuth-based perovskites are synthesised using a non-toxic solvent and shown to achieve power conversion efficiencies of up to 1.62 % under 1 sun illumination for up to 300 h.

Liquid layering at heterogeneous surfaces is a general phenomenon but is poorly understood. Here the authors probe pre-nucleation liquid layering at the sapphire–Al solid/liquid interface using a combination of in situ X-ray crystal truncation rod analysis and ab-initio molecular dynamics simulations.

The mean rate concept breaks-down in real-world situations when the reactants are present in nanomolar concentrations. Here, the authors show the full distribution of reaction times, introduce the concepts of geometry and reaction-control, and quantify each regime by calculating the corresponding reaction depth.

Combining chiral monomers can enhance chiroptical properties, but there are few principles to guide design. Here a combined experimental and computational study suggests rational principles for the design of double hexahelicenes with improved chiroptical responses in circular dichroism and circularly polarized luminescence.

Automated free energy calculations for the prediction of binding free energies of ligands to a protein target are gaining importance for drug discovery, but building reliable initial binding poses for the ligands is challenging. Here, the authors introduce an open-source workflow for building user-defined congeneric series of ligands in protein binding pockets for input to free energy calculations.

Lithium sulfur batteries are an emerging energy storage medium, but their stability in carbonate electrolyte remains hampered by side-reactions. Here, the authors show that as-produced monoclinic gamma-sulfur on activated carbon nanofibers converts to Li₂S without the formation of intermediate polysulfides, therefore eliminating irreversible side reactions and improving cycling stability.

Halogen–sodium exchange reactions with neopentyl sodium provides access to a range of aryl and alkenyl organosodium compounds in situ, as an alternative to organolithium reagents.

Nano-sized catalysts are useful for electrocatalytic nitrogen reduction, but loading the particles on electrode substrates can limit catalytic performance. Here, the authors report nitrogen to ammonia electroreduction mediated by silver nanodots dispersed in an aqueous solution.

DNA-encoded libraries offer a powerful method for identifying small molecules with valuable functions, but efficiently designing libraries is a challenge. Here an algorithm called eDESIGNER is used to systematically screen and identify libraries with maximal structural diversity.

Colour polymorphism is a rare phenomenon that occurs when a compound possesses packing or conformational polymorphs of different colours. Here the authors review representative chemical systems that display colour polymorphism and explore the origins of this property.

Formaldehyde is the simplest biological electrophile, yet its reactivity with amino acids is not well understood. Here formaldehyde is shown to form a range of products with proteinogenic amino acids and simple peptides, including N-methyl lysine.

Synthetic tenability of metal organic frameworks renders them versatile platform for next-generation energy storage technologies. Here the authors provide an overview of selected MOF attributes for applications in solid-state electrolytes and battery operation in extreme environments.

The hydrophobicity of nanomaterials can strongly influence their behaviour and particularly their interaction with biological systems, but quantifying this in solution can be difficult. Here the surface hydrophobicity of nanoparticles in solution is quantitatively measured by analysing the kinetics of binding to engineered collectors.

Extraction of water from air is a promising way to secure fresh water supplies in remote, arid regions. Here a composite material consisting of calcium chloride incorporated into alginate-derived beads is described, and shown to reversibly absorb 660 kg of water per cubic meter of material from the air.

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.

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.

Acenes are a promising class of organic materials with distinctive electronic and optical properties. Here decaazapentacene and octaazatetracenes are prepared and their self-assembly behaviour at different oxidation states is analysed.

Efficient autoxidation of organic compounds typically requires that they possess double bonds or oxygen-containing moieties, which is why alkanes were thought to contribute little to atmospheric organic aerosol formation. Here, mass spectrometry shows significant autoxidation of alkanes under both atmospheric and combustion conditions.

Statistical models applied to spectroscopic data offer a promising alternative to lab-based assays for forensic analysis. Here human blood is distinguished from that of 11 animal species using attenuated total reflection Fourier transform-infrared spectroscopic data.

Formose chemistry has been proposed as a prebiotic route to carbohydrates, but simple mechanisms that impart selectivity are few. Here a range of minerals thought to have existed in the Hadean environment are shown to bias the product distribution of mechanochemical carbohydrate synthesis towards pentoses and hexoses.

Molecular photoswitches can imbue materials with striking properties. Here a mixture of two photoswitchable diarylethenes forms both water-retentive and water-repellent crystals, causing small water drops to be retained while larger drops are repelled, akin to the behaviour of termite wings.

Designing systems to drive endergonic reactions using light as an energy source is a major challenge. Here a photoswitchable ligand is used to generate unstable cyclic tetravanadate species in solution.

Peptide nucleic acids (PNAs) can invade canonical nucleic acid dimers but may be limited to certain sequences or perform poorly under physiological conditions. Here PNAs containing Janus bases invade a range of RNA and DNA sequences via Watson-Crick base pairing under near-physiological conditions.

The synthesis and folding pathways of insulin and related proteins are of wide interest. Here the authors characterise the major two-chain oxidative folding pathways of bovine pancreatic insulin, and develop synthetic conditions applicable to related foldable insulin variants