Themed collection 2020 ChemSci Pick of the Week Collection

Herein, we report a new tandem diaza-Cope rearrangement polymerization synthesizing enantiopure polymers with defect-free C–C bond formation. Furthermore, these polymers can be applied as high-performance turn-on Zn²⁺ sensors.

A reversible carbon–boron bond formation has been observed in the reaction of the coordinatively unsaturated, cyclometalated, Pt(II) complex [Pt(I^tBuⁱPr′)(I^tBuⁱPr)][BAr^F], 1, with tricoordinated boranes HBR₂.

Synthetic polymers consume green light as fuel for intramolecular crosslinking, yielding non-equilibrium single chain nanoparticles that can be light-stabilised, kinetically and chemically trapped, or else unfold in the absence of light fuel.

An extensive application of cobalt-catalyzed Mukaiyama-type cyclization of γ-hydroxy olefins and a late-stage Stille-type reaction enabled syntheses of four diastereomers of amphirionin-2 to establish its absolute configuration.

Unusual solute to solvent induced chirality in ROA comes from specific conformer equilibria in the ground and the excited states.

Combining a weak Lewis acid and weak Brønsted acid produces strong cooperative effects for activating metal oxo species towards alkane oxidation.

Metal free click reactions used to glycosylate ubiquitin and its mutant A28C afforded two protein scaffolds with high affinity for Burkholderia ambifaria lectin (BambL).

An asymmetric reaction consisting of competing monomeric and dimeric catalysts may explain enantiodivergent non-linear effects.

By integrating algebraic topology and deep learning, we provide a reliable ranking of binding affinities, binding site analysis, and fragment decomposition for 137 SARS-CoV-2 main protease inhibitors.

Augmented volcano plots, a tool for comparing and visualizing the similarity of a number of complete catalytic cycle energy profiles to that of an ideal reference profile without relying on linear scaling relationships, are introduced.

Unimolecular chemosensor shows superior stability and detection capabilities in biofluids compared to bimolecular reporter pairs.

The first total synthesis of dimeric securinega alkaloids (−)-flueggenines D and I was completed by a dimerization strategy that involves Stille reaction and stereoselective conjugate reduction.

Force spectroscopy was used to measure the adhesion of Leishmania to synthetic mimics of galectins on the sand fly midgut.

Using a combination of theoretical tools, we show that the application of an external electric field in a certain direction can boost the axiality beyond that set by the ligands, opening up a new avenue for the generation of novel SIMs.

We show that a [Er–Ce–Er] molecular trinuclear coordination compound is a promising platform to implement the three-qubit quantum error correction code protecting against pure dephasing, the most important error in magnetic molecules.

Antifouling properties of materials play crucial roles in many important applications such as biomedical implants, marine antifouling coatings, biosensing, and membranes for separation.

A nontoxic Os(II) oligothienyl complex Os-4T is an extremely potent light-responsive anticancer agent that can be activated in hypoxia and with NIR light.

Amino acid residues adopt a right-handed α-helical conformation with increasing strength of the n → π* interaction. We also demonstrate a direct consequence of n → π* interactions on enhancing the structural stability of proteins.

Integration between a hand-held mass spectrometry desorption probe based on picosecond infrared laser technology (PIRL-MS) and an optical surgical tracking system demonstrates in situ tissue pathology from point-sampled mass spectrometry data.

New fully conjugated block copolymers formed semiconducting 1D nanofibers with excellent structural and size control. The rapid living CDSA enabled us to watch the real-time video of the whole self-assembly process.

Incorporation of proquinoidal BTD building blocks into conjugated porphyrin oligomers minimizes the extent of excited-state structural relaxation relative to the ground-state conformation, elucidating new classes of impressive NIR fluorophores.

Confocal microscopy is showcased as a powerful technique for the measurement of spatiotemporally-resolved magnetic field effects in both solutions and single crystals.

Benzylic alcohols and acetamides are coupled into 3-arylpropanamides by a new radical condensation through the radical anion of the alcohol.

We present a rapid and readily scalable methodology for the mechanosynthesis of diverse metal–organic frameworks (MOFs) in the absence of milling media typically required for other types of mechanochemical syntheses.

The question of quadruple bonding in C₂ has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory.

A computer program for retrosynthetic planning helps develop multiple “synthetic contingency” plans for hydroxychloroquine and also routes leading to remdesivir, both promising but yet unproven medications against COVID-19.

Unraveling the entangled multi-channel dissociation pathways by a two-dimensional, time and product pair-correlation, measurement and ab initio calculations.

The behaviour of two molecular rotors have been studied in various ionic liquids. Time resolved fluorescence shows a complex relationship between the bulk viscosity of the ionic liquid and microstructure of solvent around each molecular rotor.

De novo enzymes capable of efficiently catalysis of a non-natural reaction are obtained through minimalist design plus computationally-focused variant library screening.

Ferrous nitrosyl {FeNO}⁷ species is an intermediate common to the catalytic cycles of Cd₁NiR and CcNiR, two heme-based nitrite reductases (NiR), and its reactivity varies dramatically in these enzymes.

Achiral multi-chain benzil derivatives provide a missing link between mirror symmetry breaking phenomena in fluid systems of polycatenar and bent-core liquid crystals.

Quinone method dimers, (bio)synthetic intermediates en route to many naturally products derived from resveratrol, are potent radical-trapping antioxidants, besting the phenols from which they are derived and to which they can be converted.

A proton-conducting coordination polymer glass derived from a protic ionic liquid works as a moldable solid electrolyte and the anhydrous fuel cell showed I–V performance of 0.15 W cm⁻² at 120 °C.

A selective, sequential C–O decarboxylative vinylation/C–H arylation of cyclic alcohol derivatives enabled by visible-light photoredox/nickel dual catalysis has been described.

Giant vesicle functional models mimicking a bacterial membrane under physiological conditions are constructed.

A new multi-label deep neural network architecture is used to combine Infrared and mass spectra, trained on single compounds to predict functional groups, and experimentally validated on complex mixtures.

A refreshed view of chemical bonds in solids unveils unusual bonding in fivefold coordinated bulk crystals of octet compounds: out-of-plane cation–anion chain bonding via overlapping p_z orbitals replaces in-plane π bonding of the isolated monolayer.

Oxygen vacancy formation energy is a simple and accurate descriptor for C–O and N–O bond scissions on 3d-rutile oxides.

A highly X-ray sensitive molecular prodrug, Ir-NB, was reported for visualized tumor radiochemotherapy. To our knowledge, the sensitivity enhancement ratio of the prodrug is the highest among the reported radiotherapy metal complexes drugs.

The interplay of cytochrome c oxidase's cofactor electrostatics, long-range conformational changes, H-bond rearrangement, and water dynamics enables transient proton-channel activation.

Experimental data and computational modeling indicates an active role for the bridging sulfide ligand in a synthetic Cu_Z model.

Indoor light harvesters enable machine learning on fully autonomous IoT devices at 2.72 × 10¹⁵ photons per inference.

A closed system has been designed to perform microdroplet/thin film reactions with solvent recycling capabilities for gram-scale chemical synthesis.

One-step photoexcitation type solar water splitting with a valence-band-controlled metal oxide photocatalyst.

Supramolecular/macromolecular organic radical contrast agents (smORCAs) overcome many of the limitations of nitroxide radicals for use in magnetic resonance imaging in vivo like poor stability and weak contrast.

Break down of the Born–Oppenheimer approximation is caused by mixing of electronic and vibrational transitions in the radical cations of some conjugated polymers, resulting in unusually intense vibrational bands known as infrared active vibrations (IRAVs).

Two catalysts for the price of one: a shape changing rhodium catalyst enables preparation of unusual isobenzenes using a one-pot procedure.

An efficient general first-principles methodology to simulate vibration-induced spin relaxation in f-block molecular nanomagnets that drastically reduces the computation time.

Seeing the colors in black: ultrafast transient hole burning spectroscopy reveals the absorption properties of discrete chromophores and their interactions in the skin pigment eumelanin.

Fragment-based drug discovery (FBDD) using 3-dimensional metallofragments is a new strategy for the identification of bioactive molecules.