Themed collection 2023 Chemical Science Covers

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Open Access Perspective

Chemical complexity for targeted function in heterometallic titanium–organic frameworks

Heterometallic cluster chemistry to control the function of titanium–organic frameworks.

Graphical abstract: Chemical complexity for targeted function in heterometallic titanium–organic frameworks
From the themed collection: 2023 Chemical Science Covers
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
From the themed collection: 2023 ChemSci Pick of the Week Collection
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

Imprinting of nanoparticles in thin films: Quo Vadis?

The combination of molecular imprinting approaches and nanomaterials has recently emerged in new approaches for the imprinting of nanomaterials. This review summarizes the latest studies and the potential implications and applications of this field.

Graphical abstract: Imprinting of nanoparticles in thin films: Quo Vadis?
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Review Article

Circularity in polymers: addressing performance and sustainability challenges using dynamic covalent chemistries

This review provides a multidisciplinary overview of the challenges and opportunities for dynamic covalent chemistry-based macromolecules towards the design of new, sustainable, and recyclable materials for a circular economy.

Graphical abstract: Circularity in polymers: addressing performance and sustainability challenges using dynamic covalent chemistries
From the themed collection: 2023 Chemical Science Covers
Open Access Review Article

Aptamers 101: aptamer discovery and in vitro applications in biosensors and separations

A primer that covers the discovery and validation process for novel aptamers and highlights recent applications of aptamers in biosensing and cell separations.

Graphical abstract: Aptamers 101: aptamer discovery and in vitro applications in biosensors and separations
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Modulating paired Ir–O–Ir via electronic perturbations of correlated Ir single atoms to overcome catalytic selectivity

The active center of a paired Ir–O–Ir structure was generated via electronic perturbations of correlated Ir single atoms on Co3O4 nanosheets, and the O atom of which functioned as the main active site for the selective electrocatalysis of As(III).

Graphical abstract: Modulating paired Ir–O–Ir via electronic perturbations of correlated Ir single atoms to overcome catalytic selectivity
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Guest-induced pore breathing controls the spin state in a cyanido-bridged framework

Variation of three different stimuli: the type of guest molecules, temperature and light enables intentional manipulation of the mechanical, electronic and magnetic properties of a cyanido-bridged coordination polymer.

Graphical abstract: Guest-induced pore breathing controls the spin state in a cyanido-bridged framework
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Why surface hydrophobicity promotes CO2 electroreduction: a case study of hydrophobic polymer N-heterocyclic carbenes

Polymer NHCs as a strong binding motif together with hydrophobicity control the accessibility of substrates at catalyst–electrolyte interface and enhance CO2 electroreduction on metal catalysts.

Graphical abstract: Why surface hydrophobicity promotes CO2 electroreduction: a case study of hydrophobic polymer N-heterocyclic carbenes
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Dynamic self-assembly of supramolecular catalysts from precision macromolecules

Synthetic precision oligomers with complementary sticky ends and functional catalytic groups form dynamic constitutional libraries comprising cyclic di(oligomer)s which prove much more efficient for catalysis than other components of the library.

Graphical abstract: Dynamic self-assembly of supramolecular catalysts from precision macromolecules
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Solvent-controlled formation of alkali and alkali-earth-secured cucurbituril/guest trimers

Cucurbit[7]uril complexes aggregate into well-defined trimers in dimethyl sulfoxide in the presence of a selection of cations, as long as the host cavity is filled with a guest that leaves one carbonylated portal available for cation binding.

Graphical abstract: Solvent-controlled formation of alkali and alkali-earth-secured cucurbituril/guest trimers
From the themed collection: 2023 Chemical Science Covers
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
From the themed collection: 2023 ChemSci Pick of the Week Collection
Open Access Edge Article

A transient vesicular glue for amplification and temporal regulation of biocatalytic reaction networks

A transient vesicular assembly enables gluing of enzymes, with augmented catalysis. Efficient temporal control of the enzyme activities is achieved even in complex reaction networks.

Graphical abstract: A transient vesicular glue for amplification and temporal regulation of biocatalytic reaction networks
From the themed collection: #MyFirstChemSci 2023
Open Access Edge Article

Origin of the superior oxygen reduction activity of zirconium nitride in alkaline media

This work identifies a new mechanism for the origin of the superior ORR activity of ZrN in alkaline media, combining electrochemical surface state analysis, density functional theory, and pH-dependent microkinetic modeling.

Graphical abstract: Origin of the superior oxygen reduction activity of zirconium nitride in alkaline media
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Significance of the connecting position between Zn(II) porphyrin and Re(I) bipyridine tricarbonyl complex units in dyads for room-temperature phosphorescence and photocatalytic CO2 reduction: unexpected enhancement by triethanolamine in catalytic activity

In three Zn porphyrin–Re complex dyads, we explored room-temperature phosphorescence and photocatalytic CO2 reduction. The dyad with a 5-position linkage to the bipyridine ligand showed notable activity due to dual triethanolamine coordination to Zn and Re ions.

Graphical abstract: Significance of the connecting position between Zn(ii) porphyrin and Re(i) bipyridine tricarbonyl complex units in dyads for room-temperature phosphorescence and photocatalytic CO2 reduction: unexpected enhancement by triethanolamine in catalytic activity
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

In vitro characterization of nonribosomal peptide synthetase-dependent O-(2-hydrazineylideneacetyl)serine synthesis indicates a stepwise oxidation strategy to generate the α-diazo ester moiety of azaserine

Identification of azaserine biosynthetic gene cluster and in vitro reconstitution of O-(2-hydrazineylideneacetyl)serine synthesis showed that the diazo group of azaserine is synthesized by the stepwise oxidation of a hydrazinoacetic acid moiety.

Graphical abstract: In vitro characterization of nonribosomal peptide synthetase-dependent O-(2-hydrazineylideneacetyl)serine synthesis indicates a stepwise oxidation strategy to generate the α-diazo ester moiety of azaserine
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

A visible-light-driven molecular motor based on barbituric acid

Yeehaw! The rotation of a visible-light-driven molecular motor based on barbituric acid is tamed by a hydrogen bonding “lasso” mechanism between its serendipitously-formed tertiary hydroxy stereocentre and its lower half carbonyl groups.

Graphical abstract: A visible-light-driven molecular motor based on barbituric acid
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Chemistry of zipping reactions in mesoporous carbon consisting of minimally stacked graphene layers

The progress of graphene-zipping reactions in graphene-based materials is successfully visualized using advanced temperature-programmed desorption (TPD) up to 2073 K.

Graphical abstract: Chemistry of zipping reactions in mesoporous carbon consisting of minimally stacked graphene layers
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Vacuum ultraviolet photodissociation of sulfur dioxide and its implications for oxygen production in the early Earth's atmosphere

The emergence of molecular oxygen (O2) in the Earth's primitive atmosphere is an issue of major interest.

Graphical abstract: Vacuum ultraviolet photodissociation of sulfur dioxide and its implications for oxygen production in the early Earth's atmosphere
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Simple purification of small-molecule-labelled peptides via palladium enolate formation from β-ketoamide tags

A solid-supported palladium complex successfully captured β-ketoamide-tagged peptides as palladium enolates and released them in high yield upon acid treatment.

Graphical abstract: Simple purification of small-molecule-labelled peptides via palladium enolate formation from β-ketoamide tags
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Cationic tetranuclear macrocyclic CaCo3 complexes as highly active catalysts for alternating copolymerization of propylene oxide and carbon dioxide

We found that a cationic hetero tetranuclear complex including a calcium and three cobalts exhibited high catalytic activity toward alternating copolymerization of propylene oxide (PO) and carbon dioxide (CO2).

Graphical abstract: Cationic tetranuclear macrocyclic CaCo3 complexes as highly active catalysts for alternating copolymerization of propylene oxide and carbon dioxide
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Therapeutic efficacy of 211At-radiolabeled 2,6-diisopropylphenyl azide in mouse models of human lung cancer

We developed 211At-radiolabeled 2,6-diisopropylphenyl azide (ADIPA) for targeted α-particle therapy. In the experiment using a mouse model, low-dose (70 kBq) administration of ADIPA effectively suppressed tumor growth without causing adverse effects.

Graphical abstract: Therapeutic efficacy of 211At-radiolabeled 2,6-diisopropylphenyl azide in mouse models of human lung cancer
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Total synthesis of atropisomeric indolosesquiterpenoids via N–N bond formation: dixiamycins A and B

The total synthesis of the naturally occurring N–N atropo-diastereomers dixiamycin A (1a) and dixiamycin B (1b) using a key Cu(I)-catalyzed aerobic oxidation of xiamycin A methyl ester (2b) was developed.

Graphical abstract: Total synthesis of atropisomeric indolosesquiterpenoids via N–N bond formation: dixiamycins A and B
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Development of 8–17 XNAzymes that are functional in cells

Modified 8–17 DNAzymes that can induce target gene silencing in cells were developed based on the X-ray crystal structure of 8–17 DNAzyme and the modifications used in designing antisense oligonucleotides.

Graphical abstract: Development of 8–17 XNAzymes that are functional in cells
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Semi-enzymatic acceleration of oxidative protein folding by N-methylated heteroaromatic thiols

We report the first example of a synthetic thiol-based compound that promotes oxidative protein folding upon 1-equivalent loading to the disulfide bonds in the client protein to afford the native form in over 70% yield.

Graphical abstract: Semi-enzymatic acceleration of oxidative protein folding by N-methylated heteroaromatic thiols
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Synthesis and comparison of iso-structural f-block metal complexes (Ce, U, Np, Pu) featuring η6-arene interactions

Reaction of a terphenyl bis(anilide) ligand with trivalent halide precursors of Ce and early actinides yield both neutral and “-ate” complexes. These molecules afford comparative insight into f-block metal–arene bonding.

Graphical abstract: Synthesis and comparison of iso-structural f-block metal complexes (Ce, U, Np, Pu) featuring η6-arene interactions
From the themed collection: 2023 Chemical Science Covers
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: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Gel transformation as a general strategy for fabrication of highly porous multiscale MOF architectures

The transformation of inorganic gels into MOFs is developed as a general strategy to construct complex porous MOF architectures at nano, micro, and millimeter length scales.

Graphical abstract: Gel transformation as a general strategy for fabrication of highly porous multiscale MOF architectures
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Self-assembly of achiral building blocks into chiral cyclophanes using non-directional interactions

The transfer of stereo-electronic information from achiral building blocks and templates to chiral cyclophanes is rationalized and exploited to produce self-assembled macrocyclic species carrying up to 16 stereogenic elements.

Graphical abstract: Self-assembly of achiral building blocks into chiral cyclophanes using non-directional interactions
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Cyclic peptides target the aromatic cage of a PHD-finger reader domain to modulate epigenetic protein function

We report the development of a potent and selective de novo cyclic peptide ligand for epigenetic methyllysine reader domain. The cyclic peptide binds at the aromatic cage of PHD-finger and modulates the JmjC lysine demethylase activity of KDM7.

Graphical abstract: Cyclic peptides target the aromatic cage of a PHD-finger reader domain to modulate epigenetic protein function
From the themed collection: Celebrating our 2023 Prizewinners
Open Access Edge Article

A conductive catecholate-based framework coordinated with unsaturated bismuth boosts CO2 electroreduction to formate

A conductive MOF, named Bi-based catecholate BiHHTP, exhibited excellent catalytic performance towards CO2 electroreduction.

Graphical abstract: A conductive catecholate-based framework coordinated with unsaturated bismuth boosts CO2 electroreduction to formate
From the themed collection: 2023 Chemical Science HOT Article Collection
Open Access Edge Article

Highly efficient light harvesting of a Eu(III) complex in a host–guest film by triplet sensitization

Very high photoluminescence intensity of a Eu(III) complex is achieved using a host–guest system. The intensity is 400 times larger than that of the Eu(III) complex itself.

Graphical abstract: Highly efficient light harvesting of a Eu(iii) complex in a host–guest film by triplet sensitization
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Structural and dimensional control of porphyrin capsules using Group 15 tris(3-pyridyl) linkers

Changing the bridgehead atom of E(3-Py)3 (E = P, Sb, Bi) ligands can modulate the size and shape of supramolecular capsules, while coordination to the appropriate metalloporphyrin allows formation of discrete molecular capsules or extended structures.

Graphical abstract: Structural and dimensional control of porphyrin capsules using Group 15 tris(3-pyridyl) linkers
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Probing collective terahertz vibrations of a hydrogen-bonded water network at buried electrochemical interfaces

In a density of states format of the frequency-extended surface-enhanced Raman spectrum, potential-induced variations of the lifetime of hydrogen bonds and their dynamic behavior were observed at aqueous solution/Au interfaces.

Graphical abstract: Probing collective terahertz vibrations of a hydrogen-bonded water network at buried electrochemical interfaces
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Photoluminescence control by atomically precise surface metallization of C-centered hexagold(I) clusters using N-heterocyclic carbenes

The properties of metal clusters are highly dependent on their molecular surface structure.

Graphical abstract: Photoluminescence control by atomically precise surface metallization of C-centered hexagold(i) clusters using N-heterocyclic carbenes
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Unveiling catalyst-free electro-photochemical reactivity of aryl diazoesters and facile synthesis of oxazoles, imide-fused pyrroles and tetrahydro-epoxy-pyridines via carbene radical anions

First ever catalyst-free electro-photochemical generation of carbene radical anion from aryl diazoester with direct application into synthesis of interesting N-heterocycles with broad substrate scope and excellent diastereo-selectivity.

Graphical abstract: Unveiling catalyst-free electro-photochemical reactivity of aryl diazoesters and facile synthesis of oxazoles, imide-fused pyrroles and tetrahydro-epoxy-pyridines via carbene radical anions
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

AI facilitated fluoro-electrochemical phytoplankton classification

Schematic of fluoro-electrochemical microscopy. (a) Cartoon E. huxleyi is green under normal light, but (b) emits red fluorescence under UV. (c) Placed near an oxidizing electrode, its fluorescence fades and ultimately (d) “switches off”.

Graphical abstract: AI facilitated fluoro-electrochemical phytoplankton classification
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Laves phase Ir2Sm intermetallic nanoparticles as a highly active electrocatalyst for acidic oxygen evolution reaction

A new phase of Ir2Sm in the Laves phase family was synthesized. Alloying of Sm and Ir tunes the electronic properties of Ir and reduces the binding energy of oxygen intermediates, thereby accelerating the kinetics and enhancing the OER activity.

Graphical abstract: Laves phase Ir2Sm intermetallic nanoparticles as a highly active electrocatalyst for acidic oxygen evolution reaction
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Distal meta-C–H functionalization of α-substituted cinnamates

Distal meta-selective C–H olefination, allylation, acetoxylation and cyanation of α-substituted cinnamates have been reported. New coupling partners such as quinones, maleimides and sulfolene were utilized for the first time in meta-C–H activation.

Graphical abstract: Distal meta-C–H functionalization of α-substituted cinnamates
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Magnetic hysteresis and large coercivity in bisbenzimidazole radical-bridged dilanthanide complexes

Unprecedented bisbenzimidazole (Bbim)3−˙ radical-bridged dilanthanide complexes were isolated where the dysprosium congener features magnetic memory effect and the second highest coercive field for any organic radical-bridged dinuclear compound.

Graphical abstract: Magnetic hysteresis and large coercivity in bisbenzimidazole radical-bridged dilanthanide complexes
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Delayed luminescence guided enhanced circularly polarized emission in atomically precise copper nanoclusters

Chiral copper clusters displaying good luminescence and extended lifetimes were synthesised. Enantiomerically pure clusters capped using L- and D-isomers of the ligand displayed mirror image circular dichroism and circularly polarized luminescence.

Graphical abstract: Delayed luminescence guided enhanced circularly polarized emission in atomically precise copper nanoclusters
From the themed collection: 2023 Chemical Science Covers
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Photoinduced crystal melting with luminescence evolution based on conformational isomerisation

UV irradiation induced conformational isomerisations of a 1,2-diketone in the crystal, causing multistep luminescence changes and eventual macroscopic melting.

Graphical abstract: Photoinduced crystal melting with luminescence evolution based on conformational isomerisation
From the themed collection: 2023 Chemical Science Covers
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

Chemoselective bicyclobutane-based mass spectrometric detection of biological thiols uncovers human and bacterial metabolites

Thiol-containing metabolites in all organisms are involved in the regulation of diverse biological processes. We have developed a new method comprising bicyclobutane for chemoselective capturing and mass spectrometric analysis of this compound class.

Graphical abstract: Chemoselective bicyclobutane-based mass spectrometric detection of biological thiols uncovers human and bacterial metabolites
From the themed collection: 2023 Chemical Science Covers
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

Cascade autohydrolysis of Alzheimer's Aβ peptides

Peptide self-assembly into proteolytic self-processing amyloid structures associates with the major neurodegenerative disorder, Alzheimer's disease (AD). Active aggregates may be employed for cross-seeding of this important process.

Graphical abstract: Cascade autohydrolysis of Alzheimer's Aβ peptides
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Induced-volatolomics for the design of tumour activated therapy

We developed a volatile organic compound (VOC)-based probe cocktail for monitoring the dysregulation of tumour-associated enzymes via the detection of volatile tracers in animal breath, thereby allowing the discovery of a new tumour targeted therapy.

Graphical abstract: Induced-volatolomics for the design of tumour activated therapy
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Manifestation of the interplay between spin–orbit and Jahn–Teller effects in Au25 superatom UV-Vis fingerprint spectra

Atomically precise nanoclusters play an important role in nanoscaled catalysis, photonics, and quantum information science.

Graphical abstract: Manifestation of the interplay between spin–orbit and Jahn–Teller effects in Au25 superatom UV-Vis fingerprint spectra
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Unraveling the catalytic mechanism of SARS-CoV-2 papain-like protease with allosteric modulation of C270 mutation using multiscale computational approaches

This theoretical study sheds light on the proteolysis mechanism of SARS-CoV-2 PLpro and how the C270R mutation affects the proteolysis activity, paving the way for understanding the function of PLpro and design of novel allosteric inhibitors.

Graphical abstract: Unraveling the catalytic mechanism of SARS-CoV-2 papain-like protease with allosteric modulation of C270 mutation using multiscale computational approaches
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Photoelectrochemical water oxidation by a MOF/semiconductor composite

Herein, we report the development of a MOF-semiconductor composite film active for water oxidation at a thermodynamic underpotential.

Graphical abstract: Photoelectrochemical water oxidation by a MOF/semiconductor composite
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

Development of fluorogenic substrates for colorectal tumor-related neuropeptidases for activity-based diagnosis

We revealed higher neurolysin activity in the blood samples of patients with colorectal tumors, indicating that single-molecule neurolysin activity is a promising candidate for a blood biomarker for colorectal cancer diagnosis.

Graphical abstract: Development of fluorogenic substrates for colorectal tumor-related neuropeptidases for activity-based diagnosis
From the themed collection: 2023 Chemical Science Covers
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Exploring Au(I) involving halogen bonding with N-heterocyclic carbene Au(I) aryl complexes in crystalline media

The halogen bonding involving the Au(I) metal center was systematically studied using a series of nine co-crystals between NHC Au(I) aryl complexes and iodoperfluoroarenes through XRD and solid-state NMR techniques, as well as DFT calculations.

Graphical abstract: Exploring Au(i) involving halogen bonding with N-heterocyclic carbene Au(i) aryl complexes in crystalline media
From the themed collection: 2023 Chemical Science Covers
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Chirally and chemically reversible Strecker reaction

An asymmetric Strecker reaction of a chiral crystal of achiral imine was realized to give aminonitrile with >99% ee thanks to an amplification of ee. A retro-Strecker reaction proceeded with the stereoinversion of a chiral crystal of achiral imine.

Graphical abstract: Chirally and chemically reversible Strecker reaction
From the themed collection: 2023 Chemical Science Covers
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Structure-guided semi-rational design of an imine reductase for enantio-complementary synthesis of pyrrolidinamine

In this study, engineered imine reductases (IREDs) of IRED M5, originally from Actinoalloteichus hymeniacidonis, were obtained through structure-guided semi-rational design.

Graphical abstract: Structure-guided semi-rational design of an imine reductase for enantio-complementary synthesis of pyrrolidinamine
From the themed collection: 2023 Chemical Science Covers
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A rare isocyanide derived from an unprecedented neutral yttrium(II) bis(amide) complex

A room temperature stable Y(II)bis(amide) has been prepared and fully characterized. The complex reacts with tert-butylisocyanide to make a rare example of a transition metal isocyanide, CN–Y(NHAr*)2.

Graphical abstract: A rare isocyanide derived from an unprecedented neutral yttrium(ii) bis(amide) complex
From the themed collection: 2023 Chemical Science Covers
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Synthesis of triarylmethanes by silyl radical-mediated cross-coupling of aryl fluorides and arylmethanes

Silylboronate-mediated radical cross-coupling of aryl fluorides with arylalkanes is disclosed for the efficient defluoroalkylation enabling a mild construction of a new C–C bond by selectively coupling a C(sp2)–F and C(sp3)–H bond.

Graphical abstract: Synthesis of triarylmethanes by silyl radical-mediated cross-coupling of aryl fluorides and arylmethanes
From the themed collection: 2023 Chemical Science Covers
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Stereoselective synthesis of [2.2]triphenylenophanes via intramolecular double [2 + 2 + 2] cycloadditions

Base-mediated intermolecular macrocyclization and Rh- or Ni-catalyzed intramolecular double [2 + 2 + 2] cycloadditions allow enantio- and diastereoselective synthesis of planar chiral [2.2]triphenylenophanes.

Graphical abstract: Stereoselective synthesis of [2.2]triphenylenophanes via intramolecular double [2 + 2 + 2] cycloadditions
From the themed collection: 2023 Chemical Science Covers
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Lipid oxidation controls peptide self-assembly near membranes through a surface attraction mechanism

Oxidized model membranes have differential effects on peptide fibril formation, driven by surface attraction, peptide charge and secondary structure stabilization.

Graphical abstract: Lipid oxidation controls peptide self-assembly near membranes through a surface attraction mechanism
From the themed collection: 2023 Chemical Science Covers
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SARS-CoV-2 spike proteins react with Au and Si, are electrically conductive and denature at 3 × 108 V m−1: a surface bonding and a single-protein circuit study

SARS-CoV-2 spike proteins react with Au and Si, are electrically conductive as demonstrated by single-molecule scanning tunnelling break junction approaches, change structure at 1.5 × 108 V m−1 and denature at 3 × 108 V m−1.

Graphical abstract: SARS-CoV-2 spike proteins react with Au and Si, are electrically conductive and denature at 3 × 108 V m−1: a surface bonding and a single-protein circuit study
From the themed collection: 2023 Chemical Science Covers
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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
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Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions

Periodic density-functional theory (DFT) calculations and dissolution calorimetry measurements were used to predict the thermodynamic stability and the likelihood of interconversion between a series of halogen-bonded cocrystals.

Graphical abstract: Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions
From the themed collection: 2023 Chemical Science Covers
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Thermal site energy fluctuations in photosystem I: new insights from MD/QM/MM calculations

Site energies and excitonic couplings in cyanobacterial photosystem I are calculated at the DFT/MRCI level of theory, including a fully atomistic model of the natural environment and considering the molecular dynamics of the system.

Graphical abstract: Thermal site energy fluctuations in photosystem I: new insights from MD/QM/MM calculations
From the themed collection: 2023 Chemical Science Covers
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The deeper it goes, the brighter it glows: NIR emissive nitro-terrylene diimides with deep LUMOs

A new low, with a glow: novel NIR-emitting, deep-LUMO (−5.0 eV) nitro-aromatic terrylene diimides are reported.

Graphical abstract: The deeper it goes, the brighter it glows: NIR emissive nitro-terrylene diimides with deep LUMOs
From the themed collection: 2023 Chemical Science Covers
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Regioselective C–H alkylation of anisoles with olefins by cationic imidazolin-2-iminato scandium(III) alkyl complexes

Highly regioselective C–H alkylation of anisoles and 2-methyl substituted anisoles were achieved by a imidazolin-2-iminato Sc(III) alkyl complex, which afforded the alkylation products in moderate to high yields (56 examples, up to 99% yields).

Graphical abstract: Regioselective C–H alkylation of anisoles with olefins by cationic imidazolin-2-iminato scandium(iii) alkyl complexes
From the themed collection: 2023 Chemical Science Covers
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Spin polarization assisted facile C–H activation by an S = 1 iron(IV)–bisimido complex: a comprehensive spectroscopic and theoretical investigation

A spectroscopic and computational study reveals that bulky electron-withdrawing imido substituents stabilize a rare S = 1 iron(IV)–bisimido complex with a pseudo doubly degenerate ground electronic structure, accounting for its facile HAT reactivity.

Graphical abstract: Spin polarization assisted facile C–H activation by an S = 1 iron(iv)–bisimido complex: a comprehensive spectroscopic and theoretical investigation
From the themed collection: 2023 Chemical Science Covers
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Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

Computational volcano plots are used to predict selectivity in the context of (first-row) transition metal-catalyzed CO2 reduction. The expected trends were tested experimentally and allowed for systematic improvement of the catalyst.

Graphical abstract: Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives
From the themed collection: 2023 Chemical Science Covers
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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
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The vibronic state dependent predissociation of H2S: determination of all fragmentation processes

The comprehensive picture of the fragmentation behaviour of H2S has been provided by detecting the H, S(1D) and S(1S) atom products at wavelengths 155–120 nm.

Graphical abstract: The vibronic state dependent predissociation of H2S: determination of all fragmentation processes
From the themed collection: 2023 Chemical Science Covers
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Excited state energy landscape of phosphorescent group 14 complexes

The differing excited state energy landscapes of group 14 complexes can lead to Kasha and non-Kasha phosphorescence.

Graphical abstract: Excited state energy landscape of phosphorescent group 14 complexes
From the themed collection: 2023 Chemical Science Covers
Open Access Edge Article

An easy-to-perform evaluation of steric properties of Lewis acids

An easy-to-perform approach to assess and quantify steric properties of Lewis acids is reported. The novel LAB-Rep model (Lewis acid/base repulsion model) is introduced, which judges steric repulsion in Lewis acid/base pairs.

Graphical abstract: An easy-to-perform evaluation of steric properties of Lewis acids
From the themed collection: 2023 Chemical Science Covers
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