Themed collection 2023 ChemSci Pick of the Week Collection

50 items
Open Access Perspective

Challenges in the design and synthesis of self-assembling molecules as selective contacts in perovskite solar cells

We summarize the challenges to design and synthesize self-assembled molecules, discussing their synthetic routes and structural features in relationship to the efficiency of perovskite-based solar cells where they are applied as selective contacts.

Graphical abstract: Challenges in the design and synthesis of self-assembling molecules as selective contacts in perovskite solar cells
From the themed collection: 2024 Chemical Science Covers
Open Access Perspective

Picking the lock of coordination cage catalysis

We provide an overview of coordination cage catalysis, highlighting how mechanistic understanding can help address the challenges in this area leading to new opportunities in non-covalent reactivity.

Graphical abstract: Picking the lock of coordination cage catalysis
Open Access Perspective

Transition-metal (oxy)nitride photocatalysts for water splitting

This perspective highlights recent advances and challenges in transition-metal (oxy)nitrides, which are promising photocatalysts for overall water splitting, and discusses opportunities to upgrade the solar-to-hydrogen energy conversion efficiency.

Graphical abstract: Transition-metal (oxy)nitride photocatalysts for water splitting
Open Access Perspective

Opportunities and challenges of protein-based targeted protein degradation

Targeted protein degradation strategies employing proteins as binders for degradation targets.

Graphical abstract: Opportunities and challenges of protein-based targeted protein degradation
Open Access Perspective

Insights into alloy/oxide or hydroxide interfaces in Ni–Mo-based electrocatalysts for hydrogen evolution under alkaline conditions

The activity of Ni–Mo catalysts for the hydrogen evolution reaction originates from the interfaces of alloy–oxide or alloy–hydroxide, in which the oxide or hydroxide promotes water dissociation and the alloy accelerates hydrogen combination.

Graphical abstract: Insights into alloy/oxide or hydroxide interfaces in Ni–Mo-based electrocatalysts for hydrogen evolution under alkaline conditions
Open Access Perspective

Synchrotron radiation based operando characterization of battery materials

Synchrotron radiation enables probing a wide range of length scales operando, hence being a powerful tool in battery research. Challenges ahead involve cell design (especially for multi-modal approaches) and protocols for automated data analysis.

Graphical abstract: Synchrotron radiation based operando characterization of battery materials
Open Access Perspective

Back to the future of organolanthanide chemistry

By taking inspiration from the structures and reactivities of its past, organolanthanide chemistry has managed to reinvent itself for the challenges of today and the future.

Graphical abstract: Back to the future of organolanthanide chemistry
Open Access Perspective

Polyoxometalate–peptide hybrid materials: from structure–property relationships to applications

Organo-functionalisation of polyoxometalates with peptide moieties is an effective approach to obtain diverse arrays of functional hybrid materials, where each component influences the resulting change, surface chemistry, polarity, and redox properties.

Graphical abstract: Polyoxometalate–peptide hybrid materials: from structure–property relationships to applications
From the themed collection: 2023 ChemSci Pick of the Week Collection
Open Access Review Article

A field guide to flow chemistry for synthetic organic chemists

This review explores the benefits of flow chemistry and dispels the notion that it is a mysterious “black box”, demonstrating how it can push the boundaries of organic synthesis through the understanding of its governing principles.

Graphical abstract: A field guide to flow chemistry for synthetic organic chemists
Open Access Edge Article

Speciation and kinetics of fluoride transfer from tetra-n-butylammonium difluorotriphenylsilicate (‘TBAT’)

19F NMR analysis of ion-pairing and reaction kinetics shows that TBAT can act as a genuine surrogate for TBAF, as well as a reservoir for rapidly-reversible release of traces of it, to effect both direct (kd) and dissociative (kF) fluoride transfer.

Graphical abstract: Speciation and kinetics of fluoride transfer from tetra-n-butylammonium difluorotriphenylsilicate (‘TBAT’)
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Data science enabled discovery of a highly soluble 2,2′-bipyrimidine anolyte for application in a flow battery

Non-linear threshold analysis enabled discovery of a highly soluble (1.3 M) bipyrimidine anolyte. Stable cycling in a full flow battery cell for 75 cycles.

Graphical abstract: Data science enabled discovery of a highly soluble 2,2′-bipyrimidine anolyte for application in a flow battery
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Regioselective ortho halogenation of N-aryl amides and ureas via oxidative halodeboronation: harnessing boron reactivity for efficient C–halogen bond installation

We report the discovery of an ortho regioselective oxidative halodeboronation of N-aryl amides and ureas with wide-ranging applications in pharmaceuticals, materials science, and synthetic organic chemistry.

Graphical abstract: Regioselective ortho halogenation of N-aryl amides and ureas via oxidative halodeboronation: harnessing boron reactivity for efficient C–halogen bond installation
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Identification of non-conventional small molecule degraders and stabilizers of squalene synthase

Small molecule degraders and stabilizers of squalene synthase based on the same scaffold are reported, which respectively accelerate or block its natural degradation.

Graphical abstract: Identification of non-conventional small molecule degraders and stabilizers of squalene synthase
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Minimal models of cages are used to map the accessible cage topologies based on building block properties.

Graphical abstract: Systematic exploration of accessible topologies of cage molecules via minimalistic models
From the themed collection: 2023 ChemSci Pick of the Week Collection
Open Access Edge Article

Visible light activated energy storage in solid-state Azo-BF2 switches

Visible-light-absorbing photoswitches based on the Azo-BF2 scaffold show reversible isomerization in the solid state, storing photon energy and releasing thermal energy on demand.

Graphical abstract: Visible light activated energy storage in solid-state Azo-BF2 switches
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Electrochemical intercalation of rubidium into graphite, hard carbon, and soft carbon

The electrochemical intercalation of Rb into graphite and low-crystalline carbons was demonstrated. It was confirmed that stage-1 RbC8 was formed in the low-potential region close to the Rb plating potential (Rb+/Rb) in non-aqueous electrolytes.

Graphical abstract: Electrochemical intercalation of rubidium into graphite, hard carbon, and soft carbon
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Acid–base responsive multifunctional poly(formyl sulfide)s through a facile catalyst-free click polymerization of aldehyde-activated internal diynes and dithiols

A facile catalyst-free click polymerization of aldehyde-activated internal diynes and dithiols was established, affording multifunctional polysulfides and derivant with unique acid–base response for promising applications in diverse areas.

Graphical abstract: Acid–base responsive multifunctional poly(formyl sulfide)s through a facile catalyst-free click polymerization of aldehyde-activated internal diynes and dithiols
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Ortho-Selective amination of arene carboxylic acids via rearrangement of acyl O-hydroxylamines

Aromatic acyl O-hydroxylamines, synthesised in one straightforward step, undergo rearrangement under simple conditions to give ortho-aminated arenes. For benzoic acid-derived substrates, this leads directly to unprotected anthranilic acids.

Graphical abstract: Ortho-Selective amination of arene carboxylic acids via rearrangement of acyl O-hydroxylamines
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Synthesis and metalation of polycatechol nanohoops derived from fluorocycloparaphenylenes

Polycatechol nanohoop ligands are readily synthesized from fluorinated precursors and metalated, opening the door to new carbon nanohoop-based metal–organic materials.

Graphical abstract: Synthesis and metalation of polycatechol nanohoops derived from fluorocycloparaphenylenes
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Competitive reversed quartet mechanisms for photogenerated ground state electron spin polarization

Different excited state equilibration pathways yield ground-state electron spin polarization of radical-elaborated platinum(II) complexes. The equilibration pathways are controlled through designed molecular conformation.

Graphical abstract: Competitive reversed quartet mechanisms for photogenerated ground state electron spin polarization
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Designing multi-target-directed flavonoids: a strategic approach to Alzheimer's disease

Rational structure–mechanism-based strategies for identifying small molecules that are able to control multiple pathological targets in Alzheimer's disease are established, with an example of developing a promising multi-target-directed flavonoid.

Graphical abstract: Designing multi-target-directed flavonoids: a strategic approach to Alzheimer's disease
Open Access Edge Article

Boroles from alumoles: accessing boroles with alkyl-substituted backbones via transtrielation

The synthesis of monomeric 2,3,4,5-tetraalkyl-substituted boroles via metallacycle transfer from an alumole is reported.

Graphical abstract: Boroles from alumoles: accessing boroles with alkyl-substituted backbones via transtrielation
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Accessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning

This paper describes a multi-tribe hybrid evolutionary algorithm that combines differential evolution and genetic algorithms for surface structural optimization accelerated by an on-the-fly machine learning calculator.

Graphical abstract: Accessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning
Open Access Edge Article

Outer coordination sphere influences on cofactor maturation and substrate oxidation by cytochrome P460

Spectroscopy and kinetics are used to evaluate the role of the secondary coordination sphere in substrate/product binding as well as reactivity in the nitrification enzyme cytochrome P460.

Graphical abstract: Outer coordination sphere influences on cofactor maturation and substrate oxidation by cytochrome P460
From the themed collection: Spotlight Collection: Bioinorganic Chemistry
Open Access Edge Article

Continuous flow synthesis of pyridinium salts accelerated by multi-objective Bayesian optimization with active learning

Human-in-the-loop experimentation enables interactive machine learning for continuous flow chemistry reaction planning and optimization.

Graphical abstract: Continuous flow synthesis of pyridinium salts accelerated by multi-objective Bayesian optimization with active learning
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Role of distal arginine residue in the mechanism of heme nitrite reductases

Influence of the protonation state of the guanidinium group, present in the 2nd sphere of an iron porphyrin complex, in the reduction of nitrite to nitric oxide via {FeNO}6 intermediate.

Graphical abstract: Role of distal arginine residue in the mechanism of heme nitrite reductases
From the themed collection: 2023 ChemSci Pick of the Week Collection
Open Access Edge Article

Establishing PQ-ERA photoclick reactions with unprecedented efficiency by engineering of the nature of the phenanthraquinone triplet state

Thiophene substitution at the 3-position of PQ enhances its reactivity in PQ-ERA photoclick reactions, resulting in increased efficiency, yields, rate constants, and oxygen tolerance, offering prospects for efficient photoclick transformations.

Graphical abstract: Establishing PQ-ERA photoclick reactions with unprecedented efficiency by engineering of the nature of the phenanthraquinone triplet state
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis

The methane pyrolysis reaction network is constructed from first principles in the ab initio nanoreactor, going from reaction discovery through ab initio molecular dynamics to chemical kinetic modeling and comparison to experiments.

Graphical abstract: First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Direct mechanocatalysis by resonant acoustic mixing (RAM)

We demonstrate a simple strategy to use a metal surface to directly catalyse mechanochemical reactions by Resonant Acoustic Mixing (RAM), a scalable mechanochemical methodology that uniquely eliminates the need for grinding media or bulk solvent.

Graphical abstract: Direct mechanocatalysis by resonant acoustic mixing (RAM)
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Catalytic asymmetric defluorinative allylation of silyl enol ethers

The exploitation of an intermolecular Si–F interaction between the substrates, together with chiral Lewis-base catalysis, allows the regio-, diastereo- and enantioselective allylation of ketone-derived silyl enol ethers with allyl fluorides.

Graphical abstract: Catalytic asymmetric defluorinative allylation of silyl enol ethers
From the themed collection: 2023 ChemSci Pick of the Week Collection
Open Access Edge Article

Sodium mediated deprotonative borylation of arenes using sterically demanding B(CH2SiMe3)3: unlocking polybasic behaviour and competing lateral borane sodiation

Mechanistic studies on sodium-mediated borylation of arenes, uncover a unique polybasic behaviour for the formal borylation of two equivalents of the relevant arene as well as the competing formation of a borata-alkene complexes.

Graphical abstract: Sodium mediated deprotonative borylation of arenes using sterically demanding B(CH2SiMe3)3: unlocking polybasic behaviour and competing lateral borane sodiation
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Substituent effects on aromatic interactions in water

Measurements using chemical double mutant cycles show that electron-withdrawing groups lead to remarkable increases in the stability of aromatic interactions, and the magnitude of the effect is much larger in water than in chloroform solution.

Graphical abstract: Substituent effects on aromatic interactions in water
From the themed collection: Emerging Frontiers in Aromaticity
Open Access Edge Article

Taming the parent oxoborane

Addition of water to a 3c–2e boron gallium hydrido compound results in capturing of the parent oxoborane moiety, B(H)[double bond, length as m-dash]O. The latter reacts with another molecule of water to give a boracarboxylic acid derivative.

Graphical abstract: Taming the parent oxoborane
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Solid-state synthesis of cesium manganese halide nanocrystals in glass with bright and broad red emission for white LEDs

Ultra-stable CsMnX3 nanocrystals embedded glasses with bright and broad red photoluminescence (PL) emission at 649 nm were synthesized as an excellent red phosphor for white light-emitting diode (LED) devices with a high color rendering index (CRI).

Graphical abstract: Solid-state synthesis of cesium manganese halide nanocrystals in glass with bright and broad red emission for white LEDs
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Expedient synthesis and luminescence sensing of the inositol pyrophosphate cellular messenger 5-PP-InsP5

We report the first molecular probe for the selective detection of the most abundant cellular inositol pyrophosphate 5-PP-InsP5, supported by computational chemistry, as well as an efficient new synthesis.

Graphical abstract: Expedient synthesis and luminescence sensing of the inositol pyrophosphate cellular messenger 5-PP-InsP5
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Halogen bonding relay and mobile anion transporters with kinetically controlled chloride selectivity

A halogen bonding anion relay with Cl > OH selectivity is reported. Selectivity is maintained across lipid membranes of different thicknesses, whereas for selective mobile carriers the discrimination is strongly dependent on membrane thickness.

Graphical abstract: Halogen bonding relay and mobile anion transporters with kinetically controlled chloride selectivity
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Total synthesis of (−)-scabrolide A and (−)-yonarolide

A complete account of the total syntheses of scabrolide A and yonarolide is disclosed. Early approaches that failed due to unexpected reactivity are described, which informed the evolution of a successful strategy toward these two natural products.

Graphical abstract: Total synthesis of (−)-scabrolide A and (−)-yonarolide
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor

The band gap of single layer graphene can be opened and regulated by an electrochemically induced brominating addition reaction which has prospective applications in micro–nanoelectronics and may bring about a revolution in Moore's Law in ULSI.

Graphical abstract: Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Molybdenum chloride double perovskites: dimensionality control of optical and magnetic properties

We report molybdenum chloride based novel halide double perovskites of different dimensionalities which show dimensionality dependent magnetic exchange interaction and optical absorption. Dimensionality can be tuned by varying the A-cation.

Graphical abstract: Molybdenum chloride double perovskites: dimensionality control of optical and magnetic properties
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

A nanoparticle-coated microfluidic chip for automated, non-destructive extraction of encapsulated DNA in data storage

In this work, we first utilize nanoparticles to yield superhydrophobic surfaces for accurate fluid flow control, and design a CD microfluidic chip integrated with multiplex functions to realize non-destructive information extraction from data DNA.

Graphical abstract: A nanoparticle-coated microfluidic chip for automated, non-destructive extraction of encapsulated DNA in data storage
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

An abiotic, tetrameric, eight-helix bundle

When linked with a flexible linker, two aromatic helices displaying hydrogen bond donors and acceptors may fold back on each other. They may also generate larger complex assemblies.

Graphical abstract: An abiotic, tetrameric, eight-helix bundle
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Real-time monitoring of the sialic acid biosynthesis pathway by NMR

From chemical shifts to conversion velocity: real-time NMR spectroscopy using a combination of 1D and 2D experiments can monitor individual enzymatic steps in the sialic acid biosynthesis pathway in rat liver cytosolic extract.

Graphical abstract: Real-time monitoring of the sialic acid biosynthesis pathway by NMR
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

An atomistic mechanism for elasto-plastic bending in molecular crystals

Mechanically flexible single crystals of molecular materials offer potential for exciting new directions in advanced materials design. Unravelling the mechanisms of this fascinating bending phenomenon is needed and developed here.

Graphical abstract: An atomistic mechanism for elasto-plastic bending in molecular crystals
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Red-light photoswitching of indigos in polymer thin films

Through simple synthetic modifications, the indigo dye becomes an efficient red-light photoswitch – now also in the solid state.

Graphical abstract: Red-light photoswitching of indigos in polymer thin films
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Establishing carbon–carbon double bond position and configuration in unsaturated fatty acids by gas-phase infrared spectroscopy

3-Pyridylcarbinol ester derivatization introduces a universal probe for cryogenic gas-phase infrared spectroscopy of fatty acids that enables assignment of the position and configuration of carbon–carbon double bonds even in the presence of isomers.

Graphical abstract: Establishing carbon–carbon double bond position and configuration in unsaturated fatty acids by gas-phase infrared spectroscopy
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Dynamic effects on ligand field from rapid hydride motion in an iron(II) dimer with an S = 3 ground state

Crystallographic, spectroscopic, and computational studies on diiron(II) hydride complexes reveal rapid hydride motions that cause major changes in the electronic structures of the iron sites.

Graphical abstract: Dynamic effects on ligand field from rapid hydride motion in an iron(ii) dimer with an S = 3 ground state
From the themed collection: Spotlight Collection: Bioinorganic Chemistry
Open Access Edge Article

Selective chemical reagents to investigate the role of caspase 6 in apoptosis in acute leukemia T cells

Activated effector caspases 3, 6 and 7 are responsible for cleaving a number of target substrates, leading to the ultimate destruction of cells via apoptosis.

Graphical abstract: Selective chemical reagents to investigate the role of caspase 6 in apoptosis in acute leukemia T cells
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Regioselectivity of concerted proton–electron transfer at the surface of a polyoxovanadate cluster

Introduction of a surface defect on a POV-alkoxide imparts both structural and electronic alterations, resulting in “switchable” PCET regiochemistry. Such features provide insight into PCET reactivity at metal oxide surfaces.

Graphical abstract: Regioselectivity of concerted proton–electron transfer at the surface of a polyoxovanadate cluster
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Inherently chiral calixarenes by a catalytic enantioselective desymmetrizing cross-dehydrogenative coupling

Reported here is the catalytic enantioselective desymmetrization of calixarene skeletons for the construction of inherently chiral calixarenes through a transannular arene–arene dehydrogenative coupling reaction.

Graphical abstract: Inherently chiral calixarenes by a catalytic enantioselective desymmetrizing cross-dehydrogenative coupling
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Mechanochemical protocol facilitates the generation of arylmanganese nucleophiles from unactivated manganese metal

A ball-milling approach allows the efficient activation of unactivated manganese metal and thus makes the direct generation of arylmanganese nucleophiles feasible without the need for complicated pre-activation processes and metal additives.

Graphical abstract: Mechanochemical protocol facilitates the generation of arylmanganese nucleophiles from unactivated manganese metal
From the themed collection: 2023 Chemical Science HOT Article Collection
50 items

About this collection

In 2018, the Chemical Science Editorial Team launched ‘ChemSci Pick of the Week’ as a means to select and promote our favourite articles from the week and share them with the wider chemical community. This on-going web collection showcases all ChemSci Picks from 2023, which are highlighted on our journal social media pages via the #ChemSciPicks hashtag.

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