Themed collection #MyFirstChemSci 2024

A deep understanding of electrode–electrolyte interfaces requires the development of modelling protocols spanning from the local microscale to system-level macroscopic sizes which can be validated by comparison with high-quality experimental results.

The comparison of homologous hydrogenases, in which the same inorganic active site is surrounded by a variable protein matrix, has demonstrated that residues that are remote from the active site may have a great influence on catalytic properties.

This article provides an in-depth analysis of the reaction chemistry of boryl compounds, including transition metal boryl complexes and diborane(4) compounds, from a structure and bonding perspective.

A triboelectric generator harvesting electrical energy from oscillatory mechanical motion. Each grey circle represents a metal–organic framework or counter material used in our study to construct the triboelectric series.

We present the synthesis of oligomeric molecules by linking metal–organic polyhedra (MOPs) through the preparation of a 1-connected (1-c) MOP and its reaction with 1-c, 4-c, or 24-c molecules to yield dimeric, tetrameric, or satellite structures.

We devised an innovative probe platform using two highly environment-sensitive ¹⁹F-labeled nucleoside probes to elucidate the structure and ligand binding of the HIV-1 LTR G-rich region by fluorescence and ¹⁹F NMR techniques.

Superior supramolecular packing and thereby efficient electron transport in economically viable n-type organic semiconductor materials suitable for solution-processed OFET devices yield high electron mobility and ambient stability.

Bacterial DNA-damage repair activates the SOS response, which promotes hypermutation and antibiotic resistance. SAR investigation identified OXF-077, a small molecule DNA-repair and SOS-response inhibitor that suppresses resistance evolution.

Carborane fused boron doped polycyclic aromatic hydrocarbons were accessed by dehydrobrominative and dehydrogenative borylation.

Solid-solution RuSn alloy NPs were successfully synthesised for the first time and exhibited enhanced HER catalytic activity compared with Ru NPs and commercial Pt NPs under alkaline conditions, providing new insights for the design of catalysts.

Synthesis of room temperature ferroelectric 2D Bi₂O₂S ultra-thin nanosheets through a mild chemistry route.

Automated flow peptide synthesis (AFPS) gives access to peptides and proteins with post-translational modifications (PTMs) and enables investigation of PTM-mediated regulation, and was used to study the PTM-dependence of the MYC:Bin1 interaction.

A post-synthetic modification strategy was developed to graft metal chelating thiols to polydopamine inside Fe-BTC. X-ray absorption spectroscopy revealed interesting redox properties of the composite that help extract and reduce Pt(IV) from liquid.

Efficiently merging low-cost high-throughput screening and characterisation, automated data analysis, computational modelling, and cagey – a custom database analysis tool, enhances large-scale data curation and accelerates discovery of organic cages.

A hydrophobic metal–organic framework displays some of the largest selectivities known for adsorption of the fluorinated greenhouse gases CF₄ and CHF₃ over N₂.

Integration of laser capture microdissection and top-down mass spectrometry aids protein identification in spatially-resolved native ambient mass spectrometry.

High spin monomeric complexes [Mn^II(OTeF₅)₄]²⁻ and [Mn^III(OTeF₅)₅]²⁻ represent novel homoleptic coordination environments at Mn(II) and Mn(III) centers with monodentate O-donor ligands.

FRET nanoparticles assembled with small-molecule ionic isolation lattices (SMILES) provide control of both emission wavelength and lifetime. This allows simple design of dye based nanoparticles for fluorescence lifetime microscopy.

Recent bioengineering of CYP450_OleT shows that peroxide-based CYP450_OleT can be converted to a reductase-based self-sufficient enzyme, which is capable of showing efficient hydroxylation and decarboxylation activity for a wide range of substrates.

A genetically encoded aptasensor platform for non-invasive measurement of drug distribution in cells and zebrafish was developed.

Nucleobase pairing was used to direct the formation and lengthening of nodes on the outer surface of polymersomes.

Simple structural modifications significantly boost the photochromic performance of imine-based photoswitches. This work lays a foundation for exploring new motifs in light-addressable dynamic combinatorial chemistry.

The study describes 4e⁻/4H⁺ reduction of oxygen to water by a non-heme iron complex containing a proton exchanging site at the secondary coordination sphere.

To accelerate the discovery of novel metalloantibiotics we applied combinatorial synthesis to the preparation of 420 novel manganese tricarbonyl complexes.

Linking two cyclometalated Pt(II) fragments via cyanido bridge improves the luminescence and dramatically enhances the aggregation ability resulting in distinct sensitivity to the properties of the surrounding medium.

Liquid–liquid phase separation (LLPS) exhibited by an ordered protein β-lactoglobulin (β-LG) under crowded environment prompts alterations in conformational distribution leading to emergence of new promiscuous (esterase-like) activity.

The second coordination sphere, Asp721, participates in a hydrogen bond with an iron-coordinated water molecule, thus compensating for the missing facial triad carboxylate in AspH and enabling stereoselective C–H oxidation.

By employing a crystal engineering approach, dynamic supramolecular units are replaced with covalent groups in isostructural hydrogen bonded systems, leading to macroscopic crystal property modulation from plastic to elastic.

Jahn–Teller (JT) distorted Cu^II-containing compounds often display interesting structural and functional behaviour upon compression.

NHC–CO₂–borane compounds were shown to be reduced by one electron at a reduction potential as mild as −1.34 V vs. Fc^+/0. The resulting radical anion was crystallographically characterised and showed a reactivity similar to that of the CO₂ radical anion.

In this work, we study the interplay between hydrophilicity/hydrophobicity in cationic aggregation induced emitters, and their application in light emitting electrochemical cells.

Li intercalation and graphite stacking have been extensively studied because of the importance of graphite in commercial Li-ion batteries.

A machine learning model, trained on a large COSMO-RS dataset, enables accurate and rapid predictions of solvation effects on reaction rates for diverse reactions and solvents only based on atom-mapped reaction SMILES and solvent SMILES.

We propose, using simulated RIXS signatures, a way of spectroscopically accessing the “two-way” charge transfer interactions between the C–H bond and the metal during C–H activation, thereby verifying and motivating orbital correlation diagrams.

An NHC-stabilized heavier nitrile ylide activates white phosphorus, undergoing inorganic Huisgen-type [3 + 2] cycloaddition to form a unique heterocycle with four heteroatoms from groups 14, 15, and 16.

We use a time-resolved method to control the integration of gold nanoparticles in MUV-10 for hybrid crystals with enhanced catalytic performance.

We report reversible switching of oxazine, cyanine, and rhodamine dyes by a nanoporous antimony-doped tin oxide electrode that enables single-molecule (SM) imaging of electrochemical activity.

Quantum-chemical analyses reveal: Si–Si bonds are longer, weaker, and react oppositely to introducing bulkier substituents than C–C bonds.

PGN_MS2: an in silico PGN library for automated LC-MS/MS spectral deconvolution of bacterial peptidoglycan fragments (PGNs).

The all-trans dyad can function as a molecular ruler but complications arise from the cis-configuration.

Herein we report a branch-selective allylation strategy for accessing C2-indolyl-all-carbon quaternary centers using allylboronic acids and implemented this method for the total synthesis of the mersicarpine alkaloid.