Themed collection Celebrating five years of ChemRxiv

On the service’s fifth anniversary, we would like to reflect on the past five years and take a look at what is next for ChemRxiv.

Do self-standing porous electrodes truly offer better selectivity, activity, stability and lower onset potentials?

Sigma–hole mediated detection of anions is rapidly emerging as a new paradigm in supramolecular sensor chemistry. Herein, we provide an overview of this field including halogen bonding and chalcogen bonding optical, electrochemical and other sensors.

Phosphine substituents can be exchanged by standard alkylation of a phosphine and a subsequent dearylation of the resulting phosphonium salt. A wide variety of alkyl groups can be introduced into both mono- and bidentate ligands using this method.

A photochemical assembly of cyclic arylethylamines occurs by cascade radical annulation and desulfonylative rearrangement in N-acyl sulfonamides. This aminoarylation is made possible through judicious design intended to thwart undesired reactivity.

We developed new empirical ML model for protein pK_a prediction with MAEs below 0.5 for all amino acid types.

A Pd/MPAA catalysed KR of heteroaryl substituted sulfoximines through C–H alkenylation and arylation (up to >99% ee) is developed. In-depth DFT studies uncover the salient features.

Triplet energy transfer enables efficient Z-to-E photoswitching of azobenzenes even with near-infrared light. Ultrafast intersystem crossing of azobenzene makes the process entropy-driven and enables the use of endothermic sensitizer-azobenzene pairs.

Hybrid reactivity models, combining mechanistic calculations and machine learning with descriptors, are used to predict barriers for nucleophilic aromatic substitution.

The structure of the drug, represented with a SMILES sequence, is being translated into the structures of possible metabolites that can be formed in the human body.

The molecular mechanism of the proteolysis reaction catalyzed by SARS-CoV-2 M^pro, one of the enzymes essential for the replication process of the virus responsible for the COVID-19 pandemic, is described using computational QM/MM methods.

By combining evolutionary and physico-chemical principles, previously unknown druggable Zn-sites in multiple conserved SARS-CoV-2 domains have been identified.

A catalytic three-component C–C bond forming dearomatization of bromoarenes was developed, enabling rapid access to multi-substituted alicycles.

The taming of the Prato reaction: a covalent organic cage compound serves as a supramolecular template for the regioselective functionalization of C₆₀.

Nickel-catalyzed three-component olefin reductive dicarbofunctionalization for constructing alkylborates was achieved.

We present a rapid and readily scalable methodology for the mechanosynthesis of diverse metal–organic frameworks (MOFs) in the absence of milling media typically required for other types of mechanochemical syntheses.

De novo enzymes capable of efficiently catalysis of a non-natural reaction are obtained through minimalist design plus computationally-focused variant library screening.

A bimetallic Mo–Cu complex inspired by the active site of the carbon monoxide dehydrogenase enzyme mediates the electroreduction of carbon dioxide to formic acid.

The selective formation of heterobimetallic Pt^II/Cu^I complexes demonstrates how facile bond activation processes can be achieved by altering the reactivity of common organoplatinum compounds through their interaction with another metal center.

The challenge of making strongly emissive CsPbBr₃ perovskite nanocrystals with a robust surface passivation is solved via Cs₄PbBr₆ → CsPbBr₃ transformation triggered by a reaction of oleylamine ligand with poly(maleic anhydride-1-alt-octadecene).

Branched catalytic reaction networks with oscillating chemical pathways perfectly select for reaction products at varying frequency.

We report two ternary phase diagrams that show the synthesis conditions to prepare protein@ZIF biocomposites with different phases, including BSA@ZIF-C and insulin@ZIF-C. For each biocomposite, we measured distinct encapsulation efficiency and release profile properties.

A medium concentration of oxygen vacancies (V_O ≈ 2%) is critical to the performance of WO₃ photoanodes for solar water oxidation, enhancing charge separation and reducing recombination across all timescales examined.

There is a dire need for new compounds to combat antibiotic resistance: metal complexes might provide the solution. 906 metal complexes were evaluated against dangerous ESKAPE pathogens and found to have a higher hit-rate than organic molecules.

Characterisation of gender differences throughout peer-review publication process as revealed by thorough analysis of Royal Society of Chemistry submissions, publications and citation data.

The electrochemical oxidation of biomass platforms such as 5-hydroxymethylfurfural (HMF) to value-added chemicals is an emerging clean energy technology.

Amine-anchored sulfamides direct radical-mediated chlorination of aliphatic C–H bonds. The site of C–H abstraction can be modulated by varying the sulfamide nitrogen substituents, a feature that has not been demonstrated with other substrate classes.

Transannular carbonyl-olefin metathesis reactions complement existing procedures for related ring-closing, ring-opening, and intermolecular carbonyl-olefin metathesis. This enables molecular editing of steroid-derived frameworks.

High-throughput automation was used to streamline the synthesis, characterisation, and solubility testing, of new Type II porous liquids, accelerating their discovery.

We utilize Particle Swarm Optimization to optimize molecules in a machine-learned continuous chemical representation with respect to multiple objectives such as biological activity, structural constrains or ADMET properties.

Simple and direct determination of iron ion concentrations in water samples is achieved.

A new structural class of mixed-carbene cyclometalated iridium complexes with intense, high-purity blue luminescence are described.

Highly crystalline, monodisperse, imine-linked covalent organic framework nanoparticles were obtained under Sc(OTf)₃-catalyzed conditions and enlarged by a slow monomer addition technique that prevents secondary nucleation.