Themed collection 2021 Chemical Science HOT Article Collection

186 items - Showing page 1 of 3
Open Access Perspective

Can super-resolution microscopy become a standard characterization technique for materials chemistry?

SRM, an advanced nanoscopy technique demands a transition from being a niche sophisticated technique to standard routine method for material characterization. The roadmap of necessary developments through multidisciplinary collaboration is discussed.

Graphical abstract: Can super-resolution microscopy become a standard characterization technique for materials chemistry?
From the themed collection: 2022 ChemSci Pick of the Week Collection
Open Access Perspective

Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?

We evaluate the improvements over the past two decades in intrinsic activity of electrocatalysts for sustainable energy conversion, and highlight opportunities from tuning the electrolyte.

Graphical abstract: Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Perspective

Towards a native environment: structure and function of membrane proteins in lipid bilayers by NMR

Solid-state NMR (ssNMR) is a versatile technique that can be used for the characterization of various materials, ranging from small molecules to biological samples, including membrane proteins, as reviewed here.

Graphical abstract: Towards a native environment: structure and function of membrane proteins in lipid bilayers by NMR
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Perspective

Single-ion conducting polymer electrolytes as a key jigsaw piece for next-generation battery applications

A review of the physicochemical properties of single-ion conducting polymer electrolytes is presented. The standard characterization method, remarkable electrochemical properties and perspectives are further highlighted.

Graphical abstract: Single-ion conducting polymer electrolytes as a key jigsaw piece for next-generation battery applications
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Perspective

Expanding organofluorine chemical space: the design of chiral fluorinated isosteres enabled by I(I)/I(III) catalysis

Short aliphatic groups are prevalent in bioactive small molecules and play an essential role in regulating physicochemistry and molecular recognition phenomena.

Graphical abstract: Expanding organofluorine chemical space: the design of chiral fluorinated isosteres enabled by I(i)/I(iii) catalysis
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Perspective

Azanone (HNO): generation, stabilization and detection

HNO (nitroxyl, azanone), joined the ‘biologically relevant reactive nitrogen species’ family in the 2000s.

Graphical abstract: Azanone (HNO): generation, stabilization and detection
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Perspective

Challenges and prospects of ambient hybrid solar cell applications

The impending implementation of billions of Internet of Things and wireless sensor network devices has the potential to be the next digital revolution, if energy consumption and sustainability constraints can be overcome.

Graphical abstract: Challenges and prospects of ambient hybrid solar cell applications
From the themed collection: 2021 Chemical Science HOT Article Collection
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 Perspective

The atomic-level regulation of single-atom site catalysts for the electrochemical CO2 reduction reaction

Electrochemical CO2 reduction reaction (CO2RR) is a promising way to remove CO2 and convert it into useful industrial products. Single-atom site catalysts provide opportunities to regulate the active sites of CO2RR catalysts at the atomic level.

Graphical abstract: The atomic-level regulation of single-atom site catalysts for the electrochemical CO2 reduction reaction
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Review Article

Template-assisted self-assembly of achiral plasmonic nanoparticles into chiral structures

Diverse templating materials and assembly strategies can be used to induce collective optical activity on achiral plasmonic building blocks. We present the advances, applications, challenges, and prospects of plasmonic–excitonic hybrids.

Graphical abstract: Template-assisted self-assembly of achiral plasmonic nanoparticles into chiral structures
From the themed collection: Chiral Nanomaterials
Open Access Review Article

Cross-dehydrogenative N–N couplings

For more than a century, the dehydrogenative formation of N–N bonds has remained mostly confidential. Several cross-dehydrogenative N–N coupling methods have appeared recently, promising a soon to come broad applicability of the concept.

Graphical abstract: Cross-dehydrogenative N–N couplings
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Review Article

State-of-the-art anodes of potassium-ion batteries: synthesis, chemistry, and applications

State-of-the-art tendency, present critical issues and future opportunities of anode active materials in potassium ion batteries are systematically summarized.

Graphical abstract: State-of-the-art anodes of potassium-ion batteries: synthesis, chemistry, and applications
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Review Article

Recent advances in single atom catalysts for the electrochemical carbon dioxide reduction reaction

The electrochemical carbon dioxide reduction reaction (CO2RR) offers a promising solution to mitigate carbon emission and at the same time generate valuable carbonaceous chemicals/fuels.

Graphical abstract: Recent advances in single atom catalysts for the electrochemical carbon dioxide reduction reaction
Open Access Review Article

Kinetic effects of molecular clustering and solvation by extended networks in zeolite acid catalysis

“Solvent effects” at interfaces in heterogeneous catalysts are described by transition state theory treatments that identify kinetic regimes associated with molecular clustering and the solvation of such clusters by extended molecular networks.

Graphical abstract: Kinetic effects of molecular clustering and solvation by extended networks in zeolite acid catalysis
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Review Article

Coordination-based self-assembled capsules (SACs) for protein, CRISPR–Cas9, DNA and RNA delivery

SACs can be efficiently used to load biologics such as proteins, CRISPR–Cas9, DNA and RNA and release them on-demand.

Graphical abstract: Coordination-based self-assembled capsules (SACs) for protein, CRISPR–Cas9, DNA and RNA delivery
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

A free boratriptycene-type Lewis superacid

An exceptionally strong ferrocene-containing, cationic boratriptycene-type Lewis acid is stabilized by a weak Fe⋯B through-space interaction.

Graphical abstract: A free boratriptycene-type Lewis superacid
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Peptide epitope-imprinted polymer microarrays for selective protein recognition. Application for SARS-CoV-2 RBD protein

We introduce highly affine epitope-imprinted polymer-based microarrays for selective protein detection by surface plasmon resonance imaging as shown through the selective recognition of the receptor binding domain of SARS-CoV-2 spike protein.

Graphical abstract: Peptide epitope-imprinted polymer microarrays for selective protein recognition. Application for SARS-CoV-2 RBD protein
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Structure, reactivity and luminescence studies of triphenylsiloxide complexes of tetravalent lanthanides

The first observed luminescence emission spectra of Pr(IV) complexes are assigned to a ligand-based emission. Binding of the triphenylsiloxide ligand to the Pr(IV) ion leads to an unprecedented large red shift of its triplet state.

Graphical abstract: Structure, reactivity and luminescence studies of triphenylsiloxide complexes of tetravalent lanthanides
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

A crystal-structural study of Pauling–Corey rippled sheets

Following the seminal theoretical work on the pleated β-sheet published by Pauling and Corey in 1951, the rippled β-sheet was hypothesized by the same authors in 1953.

Graphical abstract: A crystal-structural study of Pauling–Corey rippled sheets
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

The role of cooling rate in crystallization-driven block copolymer self-assembly

In the self-assembly of crystalline-coil block copolymers in solution, heating followed by different cooling rates can lead to different structures.

Graphical abstract: The role of cooling rate in crystallization-driven block copolymer self-assembly
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Generation of oligonucleotide conjugates via one-pot diselenide-selenoester ligation–deselenization/alkylation

An efficient and versatile approach for the late-stage generation of oligonucleotide conjugates by diselenide-selenoester ligation (DSL)–deselenization/alkylation was developed.

Graphical abstract: Generation of oligonucleotide conjugates via one-pot diselenide-selenoester ligation–deselenization/alkylation
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Linking metal–organic cages pairwise as a design approach for assembling multivariate crystalline materials

A new strategy to design atomically precise multivariate metal–organic frameworks is presented. This is achieved by linking two preformed metal–organic cages via a precisely tuned Rh–aniline interaction.

Graphical abstract: Linking metal–organic cages pairwise as a design approach for assembling multivariate crystalline materials
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Asymmetric patterning drives the folding of a tripodal DNA nanotweezer

An extended, multivalent DNA nanotweezer that undergoes large-scale molecular motion upon protein recognition is presented. Our method based on “printing-elongation-folding” combines the DNA-minimal aspect of DNA tile-based assembly, with complexity of DNA origami.

Graphical abstract: Asymmetric patterning drives the folding of a tripodal DNA nanotweezer
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Engineering hybrid microgels as particulate emulsifiers for reversible Pickering emulsions

Hybrid poly(N-isopropylacrylamide)-based microgels are templated from inverse Pickering emulsions, and the tunable wettability renders as-prepared emulsions with reversible feature.

Graphical abstract: Engineering hybrid microgels as particulate emulsifiers for reversible Pickering emulsions
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

General stereoretentive preparation of chiral secondary mixed alkylmagnesium reagents and their use for enantioselective electrophilic aminations

We report a general method for the preparation of enantiomerically enriched secondary alkylmagnesium reagents, which undergo highly stereoselective transition-metal free electrophilic aminations, leading to α-chiral amines in up to 97% ee.

Graphical abstract: General stereoretentive preparation of chiral secondary mixed alkylmagnesium reagents and their use for enantioselective electrophilic aminations
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Computational and experimental investigation of the effect of cation structure on the solubility of anionic flow battery active-materials

Active-material solubility is critical in determining NRFB energy density, yet a predictive model accounting for solid-state cohesion energy has remained elusive. Herein we present such, based on an empirically calibrated computational framework.

Graphical abstract: Computational and experimental investigation of the effect of cation structure on the solubility of anionic flow battery active-materials
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Stereodivergent synthesis via iridium-catalyzed asymmetric double allylic alkylation of cyanoacetate

Ir-catalyzed asymmetric double AAA reaction of cyanoacetate was developed, affording cyanoacetate derivatives in high yield with excellent stereocontrol. Notably, quasi-DKR is involved in the sequential protocol with two distinct allylic carbonates.

Graphical abstract: Stereodivergent synthesis via iridium-catalyzed asymmetric double allylic alkylation of cyanoacetate
From the themed collection: 2021 Chemical Science HOT Article 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

Silicon – single molecule – silicon circuits

Single-molecule circuits using silicon contacts are robust, conductive, controllable, and highly reproducible in blinking experiments, with enhanced conductance in break-junctions owing to residual dangling bonds.

Graphical abstract: Silicon – single molecule – silicon circuits
From the themed collection: 2021 Chemical Science HOT Article 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

Synthesis of a heterobimetallic actinide nitride and an analysis of its bonding

The heterobimetallic actinide nitride [(NR2)3UV(μ-N)ThIV(NR2)3] (R = SiMe3) has an mJ = 5/2 ground state and its highest energy 5f excited state is primarily 5f-Nnitride σ-antibonding in character.

Graphical abstract: Synthesis of a heterobimetallic actinide nitride and an analysis of its bonding
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Ligand-controlled regioselective and chemodivergent defluorinative functionalization of gem-difluorocyclopropanes with simple ketones

A robust Pd/NHC ligand synergistic strategy that enables the exquisite regioselective and chemodivergent C–F bond functionalization of gem-difluorocyclopropanes with simple ketones, is reported.

Graphical abstract: Ligand-controlled regioselective and chemodivergent defluorinative functionalization of gem-difluorocyclopropanes with simple ketones
From the themed collection: 2021 Chemical Science HOT Article 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

Uncovering selective and active Ga surface sites in gallia–alumina mixed-oxide propane dehydrogenation catalysts by dynamic nuclear polarization surface enhanced NMR spectroscopy

Coordination geometry and Lewis acidity of Ga and Al (bulk and surface) sites in mixed oxide gallia–alumina nanoparticles is correlated with the performance in propane dehydrogenation.

Graphical abstract: Uncovering selective and active Ga surface sites in gallia–alumina mixed-oxide propane dehydrogenation catalysts by dynamic nuclear polarization surface enhanced NMR spectroscopy
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Redox-active zinc thiolates for low-cost aqueous rechargeable Zn-ion batteries

This study demonstrates the viability of the thiolate/disulfide redox couple in AZIB applications, and provides an in-depth study on the electrochemical mechanism of Zn-thiolates electrode materials.

Graphical abstract: Redox-active zinc thiolates for low-cost aqueous rechargeable Zn-ion batteries
From the themed collection: 2021 Chemical Science HOT Article 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 ChemSci Pick of the Week Collection
Open Access Edge Article

A single-atom Cu–N2 catalyst eliminates oxygen interference for electrochemical sensing of hydrogen peroxide in a living animal brain

We have achieved the selective monitoring of H2O2 fluctuation in vivo free from O2 interference by a single-atom Cu–N2 electrocatalyst.

Graphical abstract: A single-atom Cu–N2 catalyst eliminates oxygen interference for electrochemical sensing of hydrogen peroxide in a living animal brain
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

One-dimensional core–shell motif nanowires with chemically-bonded transition metal sulfide-carbon heterostructures for efficient sodium-ion storage

A chemical-vapor deposition-like strategy was developed for the synthesis of versatile core–shell transition metal sulfide (TMS)@carbon heterostructured nanowires for electrochemical sodium ion storage.

Graphical abstract: One-dimensional core–shell motif nanowires with chemically-bonded transition metal sulfide-carbon heterostructures for efficient sodium-ion storage
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides

Enhancement by displacement. A single methyl group displaces a water molecule from the binding site of FKBPs, resulting in the most potent binders known, outperforming the natural products FK506 and rapamycin in biochemical and cellular assays.

Graphical abstract: Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides
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

Quantification of the charge transport processes inside carbon nanopipettes

The coupled electron transfer (ET) and ion transport (IT) processes in conductive nanopipettes, at both steady and transient states, are elucidated and quantified by experiments and simulation.

Graphical abstract: Quantification of the charge transport processes inside carbon nanopipettes
From the themed collection: 2021 Chemical Science HOT Article 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

Uncovering an oxide ion substitution for the OH + CH3F reaction

Reaction dynamics simulations on a high-level ab initio analytical potential energy surface reveal a novel oxide ion substitution channel for the OH + CH3F reaction.

Graphical abstract: Uncovering an oxide ion substitution for the OH− + CH3F reaction
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Pair distribution function and 71Ga NMR study of aqueous Ga3+ complexes

With changing pH four different structural regions in Ga3+ aqueous solutions are observed. In contrast the effects of different anions and concentrations are minimal.

Graphical abstract: Pair distribution function and 71Ga NMR study of aqueous Ga3+ complexes
From the themed collection: 2021 Chemical Science HOT Article 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

Molecular bixbyite-like In12-oxo clusters with tunable functionalization sites for lithography patterning applications

Bixbyite-like In12-oxo clusters with labile coordination sites show tunable solubility, varying film quality and distinct lithography patterning performance.

Graphical abstract: Molecular bixbyite-like In12-oxo clusters with tunable functionalization sites for lithography patterning applications
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Choosing the right molecular machine learning potential

This article provides a lifeline for those lost in the sea of the molecular machine learning potentials by providing a balanced overview and evaluation of popular potentials.

Graphical abstract: Choosing the right molecular machine learning potential
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Tug-of-war: molecular dynamometers against living cells for analyzing sub-piconewton interaction of a specific protein with the cell membrane

A molecular dynamometer is designed to analyze the variation of sub-piconewton interaction between a specific protein and the membrane on living cells.

Graphical abstract: Tug-of-war: molecular dynamometers against living cells for analyzing sub-piconewton interaction of a specific protein with the cell membrane
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Artificial transmembrane signal transduction mediated by dynamic covalent chemistry

Reversible formation of covalent adducts between a thiol and a membrane-anchored Michael acceptor has been used to control the activation of a caged enzyme encapsulated inside vesicles.

Graphical abstract: Artificial transmembrane signal transduction mediated by dynamic covalent chemistry
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Impact of symmetry-breaking of non-fullerene acceptors for efficient and stable organic solar cells

A 9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile (IPC) moiety in asymmetric non-fullerene acceptors promotes the formation of a densely packed crystalline structure, enabling efficient and long-term stable organic solar cells.

Graphical abstract: Impact of symmetry-breaking of non-fullerene acceptors for efficient and stable organic solar cells
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Inhibition of (dppf)nickel-catalysed Suzuki–Miyaura cross-coupling reactions by α-halo-N-heterocycles

Nickel complexes with a dppf ligand can form inactive dinickel(II) complexes during Suzuki–Miyaura cross-coupling reactions. However, these complexes can react with Grignard reagents in Kumada–Tamao–Corriu cross-coupling reactions.

Graphical abstract: Inhibition of (dppf)nickel-catalysed Suzuki–Miyaura cross-coupling reactions by α-halo-N-heterocycles
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Origin of the N-coordinated single-atom Ni sites in heterogeneous electrocatalysts for CO2 reduction reaction

A constant-potential first-principles and microkinetic model is developed to uncover the nature of heterogeneous Ni–N–C catalysts. It highlights the crucial role of a pyrrolic-type NiN4 moiety in electrochemical CO2 reduction.

Graphical abstract: Origin of the N-coordinated single-atom Ni sites in heterogeneous electrocatalysts for CO2 reduction reaction
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Copper-catalysed low-temperature water–gas shift reaction for selective deuteration of aryl halides

A practical and stable heterogeneous copper catalyst has been developed for dehalogenative deuteration via water–gas shift reaction at low temperature, allowing deuteration of diverse (hetero)aryl halides with good functional group tolerance.

Graphical abstract: Copper-catalysed low-temperature water–gas shift reaction for selective deuteration of aryl halides
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Direct photo-induced reductive Heck cyclization of indoles for the efficient preparation of polycyclic indolinyl compounds

Metal- and photocatalyst-free reductive Heck cyclization of indoles under light irradiation was developed and used to prepare polycyclic compounds and functionalize natural product analogues in moderate to good yields.

Graphical abstract: Direct photo-induced reductive Heck cyclization of indoles for the efficient preparation of polycyclic indolinyl compounds
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Shape-shifting thermoreversible diblock copolymer nano-objects via RAFT aqueous dispersion polymerization of 4-hydroxybutyl acrylate

RAFT aqueous dispersion polymerization of 4-hydroxybutyl acrylate (HBA) affords shape-shifting thermoresponsive diblock copolymer nano-objects. 1H NMR studies suggest that such behavior involves uniform plasticization of the PHBA block.

Graphical abstract: Shape-shifting thermoreversible diblock copolymer nano-objects via RAFT aqueous dispersion polymerization of 4-hydroxybutyl acrylate
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Dirhodium(II)-catalysed cycloisomerization of azaenyne: rapid assembly of centrally and axially chiral isoindazole frameworks

Rh(II)-catalyzed asymmetric cycloisomerization of azaenyne through a cap-tether synergistic modulation strategy was described. Diverse centrally and axially chiral isoindazoles were prepared and directed C–H late-stage modifications were developed.

Graphical abstract: Dirhodium(ii)-catalysed cycloisomerization of azaenyne: rapid assembly of centrally and axially chiral isoindazole frameworks
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Selective propargylic C(sp3)–H activation of methyl-substituted alkynes versus [2 + 2] cycloaddition at a titanium imido template

An unexpected reactivity between a titanium imido complex and internal alkynes was unveiled yielding titanaazacyclobutenes instead of the expected [2 + 2] cycloaddition products.

Graphical abstract: Selective propargylic C(sp3)–H activation of methyl-substituted alkynes versus [2 + 2] cycloaddition at a titanium imido template
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Chromophore-radical excited state antiferromagnetic exchange controls the sign of photoinduced ground state spin polarization

A change in the sign of the ground state electron spin polarization (ESP) is reported in complexes where an organic radical (nitronylnitroxide, NN) is covalently attached to a donor–acceptor chromophore via two different meta-phenylene bridges.

Graphical abstract: Chromophore-radical excited state antiferromagnetic exchange controls the sign of photoinduced ground state spin polarization
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Structure-based de novo drug design using 3D deep generative models

DeepLigBuilder, a novel deep generative model for structure-based de novo drug design, directly generates 3D structures of drug-like compounds in the target binding site.

Graphical abstract: Structure-based de novo drug design using 3D deep generative models
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising drug target. In silico methods reveal structural aspects of how it binds to its 11 natural cleavage sites, the design of novel peptide inhibitors, and insights into drug design.

Graphical abstract: Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

A pillar[5]arene-based covalent organic framework with pre-encoded selective host–guest recognition

A novel pillar[5]arene-derived (P5) COF was rationally designed and synthesized, which exhibited superior performance in selective gas adsorption and paraquat binding.

Graphical abstract: A pillar[5]arene-based covalent organic framework with pre-encoded selective host–guest recognition
Open Access Edge Article

Peptoid-based reprogrammable template for cell-permeable inhibitors of protein–protein interactions

A peptoid-based modular approach using oligo(N-substituted alanine) as a reprogrammable template enables independent optimization of N-substituents and facile development of cell-permeable inhibitors of protein–protein interactions.

Graphical abstract: Peptoid-based reprogrammable template for cell-permeable inhibitors of protein–protein interactions
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Characterization of protein–ligand interactions by SABRE

Protein–ligand binding interactions are characterized by the para-H2 based hyperpolarization technique SABRE and flow-NMR. Binding to the protein is identified by R2 change of a ligand first interacting with the Ir polarization transfer catalyst.

Graphical abstract: Characterization of protein–ligand interactions by SABRE
From the themed collection: 2021 Chemical Science HOT Article 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

Albumin-targeting of an oxaliplatin-releasing platinum(IV) prodrug results in pronounced anticancer activity due to endocytotic drug uptake in vivo

Albumin-targeting of a maleimide-containing oxaliplatin-releasing platinum(IV) prodrug results in tumor-specific drug delivery and activity as shown by LA-ICP-MS, isotope-labeling and NanoSIMS in cell culture and in vivo.

Graphical abstract: Albumin-targeting of an oxaliplatin-releasing platinum(iv) prodrug results in pronounced anticancer activity due to endocytotic drug uptake in vivo
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Characterization and chemical reactivity of room-temperature-stable MnIII–alkylperoxo complexes

A pair of room-temperature-stable MnIII–alkylperoxo complexes were characterized and shown to oxidize PPh3. Thermal decomposition studies provide evidence of both homolysis and heterolysis of the MnIII–alkylperoxo O–O bond.

Graphical abstract: Characterization and chemical reactivity of room-temperature-stable MnIII–alkylperoxo complexes
From the themed collection: 2021 Chemical Science HOT Article Collection
Open Access Edge Article

Mg(II) heterodinuclear catalysts delivering carbon dioxide derived multi-block polymers

Carbon dioxide-based multiblock polymers are synthesised, in one-pot, from a mixture of monomers using a highly selective and active heterodinuclear Co(II)Mg(II) catalyst.

Graphical abstract: Mg(ii) heterodinuclear catalysts delivering carbon dioxide derived multi-block polymers
From the themed collection: #RSCPoster Twitter Conference
186 items - Showing page 1 of 3

About this collection

This on-going web collection showcases all of the HOT Chemical Science articles published in 2021, as recommended by referees. Congratulations to all of the authors whose articles are featured.

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