Themed collection 2021 ChemSci Pick of the Week Collection
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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.
Chem. Sci., 2021,12, 5016-5036
https://doi.org/10.1039/D1SC00552A
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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.
Chem. Sci., 2022,13, 657-664
https://doi.org/10.1039/D1SC04322F
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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.
Chem. Sci., 2022,13, 386-395
https://doi.org/10.1039/D1SC04832E
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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.
Chem. Sci., 2021,12, 15908-15915
https://doi.org/10.1039/D1SC05113J
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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.
Chem. Sci., 2021,12, 15849-15861
https://doi.org/10.1039/D1SC04720E
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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.
Chem. Sci., 2021,12, 15862-15869
https://doi.org/10.1039/D1SC04158D
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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.
Chem. Sci., 2021,12, 15263-15272
https://doi.org/10.1039/D1SC03724B
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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.
Chem. Sci., 2021,12, 15239-15252
https://doi.org/10.1039/D1SC05077J
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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.
Chem. Sci., 2021,12, 14731-14739
https://doi.org/10.1039/D1SC04527J
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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.
Chem. Sci., 2021,12, 14740-14751
https://doi.org/10.1039/D1SC04265C
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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 AnC double bond character.
Chem. Sci., 2021,12, 14383-14388
https://doi.org/10.1039/D1SC04666G
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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.
Chem. Sci., 2021,12, 14376-14382
https://doi.org/10.1039/D1SC04241F
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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.
Chem. Sci., 2021,12, 14039-14049
https://doi.org/10.1039/D1SC03670J
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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.
Chem. Sci., 2021,12, 12939-12949
https://doi.org/10.1039/D1SC03828A
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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.
Chem. Sci., 2021,12, 12546-12555
https://doi.org/10.1039/D1SC04390K
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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.
Chem. Sci., 2021,12, 12286-12291
https://doi.org/10.1039/D1SC03509F
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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]−.
Chem. Sci., 2021,12, 11647-11651
https://doi.org/10.1039/D1SC03713G
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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.
Chem. Sci., 2021,12, 11659-11667
https://doi.org/10.1039/D1SC03733A
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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.
Chem. Sci., 2021,12, 11676-11683
https://doi.org/10.1039/D1SC02263F
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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.
Chem. Sci., 2021,12, 11322-11329
https://doi.org/10.1039/D1SC02161C
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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.
Chem. Sci., 2021,12, 11275-11293
https://doi.org/10.1039/D1SC02751D
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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.
Chem. Sci., 2021,12, 10696-10702
https://doi.org/10.1039/D1SC02975D
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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.
Chem. Sci., 2021,12, 10724-10731
https://doi.org/10.1039/D1SC01450A
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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.
Chem. Sci., 2021,12, 10441-10447
https://doi.org/10.1039/D1SC02252K
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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.
Chem. Sci., 2021,12, 9607-9618
https://doi.org/10.1039/D1SC02690A
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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.
Chem. Sci., 2021,12, 9287-9297
https://doi.org/10.1039/D1SC01939B
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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.
Chem. Sci., 2021,12, 8996-9003
https://doi.org/10.1039/D1SC01217G
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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.
Chem. Sci., 2021,12, 9004-9016
https://doi.org/10.1039/D1SC01422F
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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.
Chem. Sci., 2021,12, 9031-9036
https://doi.org/10.1039/D1SC01978C
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Bound oxygen-atom transfer endows peroxidase-mimic M–N–C with high substrate selectivity
Learning principles from biology, this work highlights the great potential of biomimetic bound-intermediates in endow nanozymes with high reaction selectivity towards industrial reactions previously not accessible to biology.
Chem. Sci., 2021,12, 8865-8871
https://doi.org/10.1039/D1SC02170B
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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.
Chem. Sci., 2021,12, 8706-8712
https://doi.org/10.1039/D1SC01127H
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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.
Chem. Sci., 2021,12, 8026-8035
https://doi.org/10.1039/D1SC01224J
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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.
Chem. Sci., 2021,12, 7350-7360
https://doi.org/10.1039/D1SC00938A
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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.
Chem. Sci., 2021,12, 7361-7368
https://doi.org/10.1039/D1SC01243F
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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.
Chem. Sci., 2021,12, 6913-6922
https://doi.org/10.1039/D0SC06561G
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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.
Chem. Sci., 2021,12, 6551-6568
https://doi.org/10.1039/D1SC00621E
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Chemoproteomic profiling of itaconations in Salmonella
Bioorthogonal probes have been developed to enable quantitative and site-specific profiling of itaconate modifications in Salmonella.
Chem. Sci., 2021,12, 6059-6063
https://doi.org/10.1039/D1SC00660F
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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.
Chem. Sci., 2021,12, 5064-5072
https://doi.org/10.1039/D1SC00520K
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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.
Chem. Sci., 2021,12, 5113-5122
https://doi.org/10.1039/D1SC00071C
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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.
Chem. Sci., 2021,12, 5102-5112
https://doi.org/10.1039/D0SC07033E
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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.
Chem. Sci., 2021,12, 4345-4352
https://doi.org/10.1039/D0SC05718E
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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.
Chem. Sci., 2021,12, 3179-3187
https://doi.org/10.1039/D0SC06295B
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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.
Chem. Sci., 2021,12, 2784-2793
https://doi.org/10.1039/D1SC00044F
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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.
Chem. Sci., 2021,12, 2389-2396
https://doi.org/10.1039/D0SC06285E
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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.
Chem. Sci., 2021,12, 2397-2403
https://doi.org/10.1039/D0SC06675C
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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.
Chem. Sci., 2021,12, 2039-2049
https://doi.org/10.1039/D0SC01742F
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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.
Chem. Sci., 2021,12, 1240-1244
https://doi.org/10.1039/D0SC06133F