Themed collection 2021 ChemSci Pick of the Week Collection

46 items
Open Access Perspective

17O NMR spectroscopy of crystalline microporous materials

Cost-effective and atom-efficient isotopic enrichment enables 17O NMR spectroscopy of microporous materials to be used to probe local structure and disorder and to explore chemical reactivity.

Graphical abstract: 17O NMR spectroscopy of crystalline microporous materials
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Highest-Tc single-component homochiral organic ferroelectrics

A pair of enantiomeric organic ferroelectrics (R and S)-10-camphorsulfonylimine show the highest Tc among the known single-component organic ferroelectrics.

Graphical abstract: Highest-Tc single-component homochiral organic ferroelectrics
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Fine-tuning the spike: role of the nature and topology of the glycan shield in the structure and dynamics of the SARS-CoV-2 S

The N-glycans structures affect the mechanistic properties of the SARS-CoV-2 S, fine-tuning the glycoprotein. The evolution of the glycan shield led to the loss of N370 glycosylation in SARS-CoV-2 S, where the RBD cleft can bind host-cell glycans.

Graphical abstract: Fine-tuning the spike: role of the nature and topology of the glycan shield in the structure and dynamics of the SARS-CoV-2 S
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Ligand-field transition-induced C–S bond formation from nickelacycles

d–d excitations can accelerate C–S reductive eliminations of nickelacycles via intersystem crossing to a repulsive 3(C-to-Ni charge transfer) state inducing Ni–C bond homolysis. This homolytic photoreactivity is common for organonickel(II) complexes.

Graphical abstract: Ligand-field transition-induced C–S bond formation from nickelacycles
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Engineered modular heterocyclic-diamidines for sequence-specific recognition of mixed AT/GC base pairs at the DNA minor groove

This report describes a breakthrough in a project to design minor groove binders to recognize any sequence of DNA.

Graphical abstract: Engineered modular heterocyclic-diamidines for sequence-specific recognition of mixed AT/GC base pairs at the DNA minor groove
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Direct access to tetrasubstituted cyclopentenyl scaffolds through a diastereoselective isocyanide-based multicomponent reaction

Simple and available reagents are combined in this new three-component isocyanide-based multicomponent reaction providing an interesting and straightforward way to prepare complex and highly functionalized cyclopentenyl rings.

Graphical abstract: Direct access to tetrasubstituted cyclopentenyl scaffolds through a diastereoselective isocyanide-based multicomponent reaction
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Ternary complexes of chiral disulfonimides in transfer-hydrogenation of imines: the relevance of late intermediates in ion pair catalysis

In ion pairing catalysis, the structures of advanced intermediates are often not accessible. Here, we present a combined experimental and computational study of ternary complexes in Brønsted acid catalysis, which show unexpected H-bond switching.

Graphical abstract: Ternary complexes of chiral disulfonimides in transfer-hydrogenation of imines: the relevance of late intermediates in ion pair catalysis
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Towards developing novel and sustainable molecular light-to-heat converters

The synthesis and photophysical properties of phenolic barbiturics are reported. These molecules convert absorbed ultraviolet light to heat with high fidelity and may be suitable for inclusion in foliar sprays to boost crop protection and production.

Graphical abstract: Towards developing novel and sustainable molecular light-to-heat converters
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Rhodium-catalysed ortho-alkynylation of nitroarenes

Rh(III)-catalyzed ortho-alkynylation of nitro-(hetero)arenes leads to a wide variety of alkynylated nitroarenes via a turnover-limiting electrophilic C–H ortho-metalation.

Graphical abstract: Rhodium-catalysed ortho-alkynylation of nitroarenes
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

The different roles of the anion, cyclic and linear carbonates, and additive in mixed-carbonate electrolytes are revealed. The anion–solvent exchange mechanism and factors influencing the solid electrolyte interphase (SEI) formation are deciphered.

Graphical abstract: The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Synthesis and electronic structure analysis of the actinide allenylidenes, [{(NR2)3}An(CCCPh2)] (An = U, Th; R = SiMe3)

The actinide allenylidenes [{(NR2)3}An(CCCPh2)] (An = U, Th, R = SiMe3) feature significant ligand-to-metal donation bonding and partial An[double bond, length as m-dash]C double bond character.

Graphical abstract: Synthesis and electronic structure analysis of the actinide allenylidenes, [{(NR2)3}An(CCCPh2)]− (An = U, Th; R = SiMe3)
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Controlling dispersity in aqueous atom transfer radical polymerization: rapid and quantitative synthesis of one-pot block copolymers

The dispersity of polymers is efficiently controlled in aqueous atom transfer radical polymerization by modulating the reversible dissociation of the bromide ion from the copper deactivator.

Graphical abstract: Controlling dispersity in aqueous atom transfer radical polymerization: rapid and quantitative synthesis of one-pot block copolymers
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Potent strategy towards strongly emissive nitroaromatics through a weakly electron-deficient core

Dipyrrolonaphthyridinedione appended with para- or meta-nitrophenyl substituents exhibits strong fluorescence from a 1ππ* S1 state.

Graphical abstract: Potent strategy towards strongly emissive nitroaromatics through a weakly electron-deficient core
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Leveraging an enzyme/artificial substrate system to enhance cellular persulfides and mitigate neuroinflammation

A persulfide/hydrogen sulfide generation strategy through artificial substrates for 3-mercaptopyruvate sulfurtransferase (3-MST) is reported, which enhances cellular persulfides, attenuates reactive oxygen species (ROS), and alleviates inflammation.

Graphical abstract: Leveraging an enzyme/artificial substrate system to enhance cellular persulfides and mitigate neuroinflammation
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Constructing catalyst knowledge networks from catalyst big data in oxidative coupling of methane for designing catalysts

Catalyst data created through high-throughput experimentation is transformed into catalyst knowledge networks, leading to a new method of catalyst design where successfully designed catalysts result in high C2 yields during the OCM reaction.

Graphical abstract: Constructing catalyst knowledge networks from catalyst big data in oxidative coupling of methane for designing catalysts
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Tuning the porosity of triangular supramolecular adsorbents for superior haloalkane isomer separations

The methylene-bridged trianglamine (TA) can selectively capture 1-chlorobutane from a mixture of 1-chlorobutane and 2-chlorobutane due to the greater thermodynamic stability of the TA-based host–guest complex formed with 1-chlorobutane.

Graphical abstract: Tuning the porosity of triangular supramolecular adsorbents for superior haloalkane isomer separations
Open Access Edge Article

Trimacrocyclic hexasubstituted benzene linked by labile octahedral [X(CHCl3)6] clusters

We report the synthesis and robust crystallization of a trimacrocyclic hexasubstituted benzene and guanidium mediated by unprecedented labile halide hexasolvate clusters, viz. [Cl(CHCl3)6], [Br(CHCl3)6], [I(CHCl3)6], and [Br(CHBr3)6].

Graphical abstract: Trimacrocyclic hexasubstituted benzene linked by labile octahedral [X(CHCl3)6]− clusters
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Manifold dynamic non-covalent interactions for steering molecular assembly and cyclization

A real-space characterization of dynamic non-covalent interactions in molecular assemblies and chemical reactions at the atomic bond level.

Graphical abstract: Manifold dynamic non-covalent interactions for steering molecular assembly and cyclization
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Reactions of organic peroxy radicals, RO2, with substituted and biogenic alkenes at room temperature: unsuspected sinks for some RO2 in the atmosphere?

The reactions of organic peroxy radicals with alkenes, overlooked until now, could be more significant than expected for some RO2 in the atmosphere.

Graphical abstract: Reactions of organic peroxy radicals, RO2, with substituted and biogenic alkenes at room temperature: unsuspected sinks for some RO2 in the atmosphere?
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Direct decarboxylation of ten-eleven translocation-produced 5-carboxylcytosine in mammalian genomes forms a new mechanism for active DNA demethylation

We demonstrated that the ten-eleven translocation (TET) dioxygenase-mediated oxidation of 5-methylcytosine followed by direct decarboxylation of 5-carboxylcytosine constitutes a novel pathway for active DNA demethylation in mammalian genomes.

Graphical abstract: Direct decarboxylation of ten-eleven translocation-produced 5-carboxylcytosine in mammalian genomes forms a new mechanism for active DNA demethylation
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Temperature artifacts in protein structures bias ligand-binding predictions

Temperature artifacts in protein structures impact the utility of structural information in computation by misleading validation and application of computational methods in discovering bioactive molecules.

Graphical abstract: Temperature artifacts in protein structures bias ligand-binding predictions
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Dissecting the activation of insulin degrading enzyme by inositol pyrophosphates and their bisphosphonate analogs

An efficient synthesis of non-hydrolyzable inositol pyrophosphate analogs was developed to subsequently investigate the regulation of insulin-degrading enzyme by these hyperphosphorylated signaling molecules.

Graphical abstract: Dissecting the activation of insulin degrading enzyme by inositol pyrophosphates and their bisphosphonate analogs
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Discovering protein–protein interaction stabilisers by native mass spectrometry

Stabilising protein–protein interactions is challenging, yet therapeutically important. Native mass spectrometry can be used to monitor binding equilibria, allowing identification and measurement of novel protein–protein interaction stabilisers.

Graphical abstract: Discovering protein–protein interaction stabilisers by native mass spectrometry
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Free three-dimensional carborane carbanions

Free three-dimensional carborane carbanions, which are inorganic siblings of deprotonated aryls with the “naked” anionic carbon atom are reported.

Graphical abstract: Free three-dimensional carborane carbanions
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Construction of isostructural hydrogen-bonded organic frameworks: limitations and possibilities of pore expansion

The library of isostructural porous frameworks enables a systematic survey to optimize the structure and functionality of porous materials.

Graphical abstract: Construction of isostructural hydrogen-bonded organic frameworks: limitations and possibilities of pore expansion
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Osmium(II) tethered half-sandwich complexes: pH-dependent aqueous speciation and transfer hydrogenation in cells

New Os(II) half-sandwich complexes bearing a pendant alcohol prompt reversible tether-ring formation upon aquation, protecting Os against deactivation. Excitingly, these complexes mediate hydrogenation of pyruvate to lactate inside cancer cells.

Graphical abstract: Osmium(ii) tethered half-sandwich complexes: pH-dependent aqueous speciation and transfer hydrogenation in cells
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Phosphite mediated asymmetric N to C migration for the synthesis of chiral heterocycles from primary amines

N-Alkylpyridinium salt of chiral amines undergoes phosphite mediated stereoretentive migrations to generate chiral alkylpyridines. The role of phosphite on reactivity and stereoselectivity were examined to achieve a catalytic asymmetric version.

Graphical abstract: Phosphite mediated asymmetric N to C migration for the synthesis of chiral heterocycles from primary amines
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Enzyme mediated incorporation of zirconium-89 or copper-64 into a fragment antibody for same day imaging of epidermal growth factor receptor

Enzymatic bioconjugation to introduce positron-emitting radionuclides (89Zr, 64Cu) into an anti-EGFR antibody fragment allows same day imaging with positron emission tomography.

Graphical abstract: Enzyme mediated incorporation of zirconium-89 or copper-64 into a fragment antibody for same day imaging of epidermal growth factor receptor
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Efficient synthesis of antiviral agent uprifosbuvir enabled by new synthetic methods

An efficient route to the HCV antiviral agent uprifosbuvir was developed in 5 steps from readily available uridine in 50% overall yield.

Graphical abstract: Efficient synthesis of antiviral agent uprifosbuvir enabled by new synthetic methods
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Catalytic (3 + 2) annulation of donor–acceptor aminocyclopropane monoesters and indoles

A catalytic dearomatization of indoles with D–A aminocyclopropane monoesters for the synthesis of highly substituted indolines.

Graphical abstract: Catalytic (3 + 2) annulation of donor–acceptor aminocyclopropane monoesters and indoles
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

X-ray scattering reveals ion clustering of dilute chromium species in molten chloride medium

Ion clustering of dilute chromium species was unexpectedly revealed in a high-temperature molten chloride salt, challenging several long-held assumptions regarding specific ionic interactions and transport in molten ionic media.

Graphical abstract: X-ray scattering reveals ion clustering of dilute chromium species in molten chloride medium
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Stealth nanorods via the aqueous living crystallisation-driven self-assembly of poly(2-oxazoline)s

Triggered by heating, a poly(2-alkyl-2-oxazoline) block copolymer undergoes seeded growth in water forming length tuneable nanorods. Morphology and composition combine to impart low immune cell association and promising blood circulation lifetimes.

Graphical abstract: Stealth nanorods via the aqueous living crystallisation-driven self-assembly of poly(2-oxazoline)s
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

How to not build a cage: endohedral functionalization of polyoxometalate-based metal–organic polyhedra

Installation of oversized functions within a metal–organic cage may “burst” or even transform the molecular cage itself.

Graphical abstract: How to not build a cage: endohedral functionalization of polyoxometalate-based metal–organic polyhedra
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

The electronic structure of FeV-cofactor in vanadium-dependent nitrogenase

Active site FeV-cofactor of the V-nitrogenase and the EPR spectrum of the reduced cofactor showing 51V-hyperfine coupling.

Graphical abstract: The electronic structure of FeV-cofactor in vanadium-dependent nitrogenase
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Calculation of absolute molecular entropies and heat capacities made simple

A novel scheme for the automated calculation of the conformational entropy together with a modified thermostatistical treatment provides entropies with unprecedented accuracy even for large, complicated molecules.

Graphical abstract: Calculation of absolute molecular entropies and heat capacities made simple
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Chemoproteomic profiling of itaconations in Salmonella

Bioorthogonal probes have been developed to enable quantitative and site-specific profiling of itaconate modifications in Salmonella.

Graphical abstract: Chemoproteomic profiling of itaconations in Salmonella
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Mutually exclusive hole and electron transfer coupling in cross stacked acenes

Acenes in the Greek cross (+) stack orientation exhibit selective hole and electron transfer coupling based on gerade symmetry in frontier molecular orbitals.

Graphical abstract: Mutually exclusive hole and electron transfer coupling in cross stacked acenes
Open Access Edge Article

Uncovering the interactions driving carotenoid binding in light-harvesting complexes

Carotenoids are essential constituents of plant light-harvesting complexes. This in silico study shows that carotenoid binding is mainly driven by van der Waals interactions with the surrounding chlorophylls rather than hydrogen bonds to the protein.

Graphical abstract: Uncovering the interactions driving carotenoid binding in light-harvesting complexes
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Directly visualizing carrier transport and recombination at individual defects within 2D semiconductors

Probe-based electrochemical techniques can be used to map carrier transport and recombination within two-dimensional semiconductors.

Graphical abstract: Directly visualizing carrier transport and recombination at individual defects within 2D semiconductors
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Quantum algorithm for alchemical optimization in material design

‘Alchemical’ quantum algorithm for the simultaneous optimisation of chemical composition and electronic structure for material design. By exploiting quantum mechanical principles this approach will boost drug discovery in the near future.

Graphical abstract: Quantum algorithm for alchemical optimization in material design
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Switch chemistry at cryogenic conditions: quantum tunnelling under electric fields

Adding an external electric field to reactions driven by quantum mechanical tunneling brings a whole new dimension to the idea of switch chemistry.

Graphical abstract: Switch chemistry at cryogenic conditions: quantum tunnelling under electric fields
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Asymmetric systematic synthesis, structures, and (chir)optical properties of a series of dihetero[8]helicenes

A series of dihetero[8]helicenes have been synthesized in a stereoselective manner through an organosulfur-based synthetic strategy, which has enabled clarifying the effect of the endocyclic atoms on physical properties.

Graphical abstract: Asymmetric systematic synthesis, structures, and (chir)optical properties of a series of dihetero[8]helicenes
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Traceless parallel peptide purification by a first-in-class reductively cleavable linker system featuring a safety-release

A first-in-class reductively cleavable linker system that enables parallel and traceless purification of peptides through a safety-release is introduced with three linker types and showcased by rapid production of 20 personalized neoantigen peptides.

Graphical abstract: Traceless parallel peptide purification by a first-in-class reductively cleavable linker system featuring a safety-release
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Relating atomic energy, radius and electronegativity through compression

Compression is used to derive a long sought-after connection between two central chemical concepts – van-der-Waals (vdW) radii and electronegativity – and how these relate to the driving forces behind chemical and physical transformations.

Graphical abstract: Relating atomic energy, radius and electronegativity through compression
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

Precise sequencing of single protected-DNA fragment molecules for profiling of protein distribution and assembly on DNA

A single molecule footprinting-Seq assay at single nucleotide resolution was developed for measuring the distribution and kinetic binding of proteins on DNA.

Graphical abstract: Precise sequencing of single protected-DNA fragment molecules for profiling of protein distribution and assembly on DNA
From the themed collection: 2021 ChemSci Pick of the Week Collection
Open Access Edge Article

A protecting group strategy to access stable lacunary polyoxomolybdates for introducing multinuclear metal clusters

A “protecting group strategy” for unstable lacunary polyoxomolybdates enabled successful synthesis of two types of tetranuclear manganese clusters.

Graphical abstract: A protecting group strategy to access stable lacunary polyoxomolybdates for introducing multinuclear metal clusters
From the themed collection: 2021 ChemSci Pick of the Week Collection
46 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 2021.
All ChemSci Picks are promoted via Twitter and have an accompanying news article posted via our website.

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