A diverse view of science to catalyse change
Valuing diversity leads to scientific excellence, the progress of science and, most importantly, it is simply the right thing to do. We must value diversity not only in words, but also in actions.
Noble gas endohedral fullerenes
This review focuses on the available experimental and theoretical investigations on noble gas (Ng) endohedral fullerenes, addressing the effects of confinement of one or more Ng atoms into the electronic structure and reactivity of fullerenes.
Anomalous structural dynamics of minimally frustrated residues in cardiac troponin C triggers hypertrophic cardiomyopathy
Cardiac TnC (cTnC) is highly conserved among mammals, and genetic variants can result in disease by perturbing Ca2+-regulation of myocardial contraction.
Cooperative copper-squaramide catalysis for the enantioselective N–H insertion reaction with sulfoxonium ylides
The first examples of a highly efficient and enantioselective carbene-mediated insertion reaction, from a sulfur ylide, are described.
Phase separation of p53 precedes aggregation and is affected by oncogenic mutations and ligands
Mutant p53 tends to form aggregates with amyloid properties, especially amyloid oligomers inside the nucleus, which are believed to cause oncogenic gain-of-function (GoF).
Planar tetracoordinate fluorine atoms
The first global minima with a planar tetracoordinate fluorine atom are introduced. Their stabilization depends mainly on subtle ionic interactions and an adequate cavity.
Engineering entangled photon pairs with metal–organic frameworks
The discovery and design of new materials with competitive optical frequency conversion efficiencies can accelerate the development of scalable photonic quantum technologies.
2-Mercaptomethyl-thiazolidines use conserved aromatic–S interactions to achieve broad-range inhibition of metallo-β-lactamases
Metallo-β-lactamases (MBLs) are major culprits of resistance to carbapenems in bacteria. A series of thiazolidines are potent MBL inhibitors, restoring the activity of carbapenems. Metal binding and sulphur–π interactions are key to inhibition.
Tailoring the cavities of hydrogen-bonded amphidynamic crystals using weak contacts: towards faster molecular machines
This work describes the use of C–H⋯F–C contacts in the solid-state from the stator towards the rotator to fine-tune their internal motion, by constructing a set of interactions that generate close-fitting cavities in three supramolecular rotors 1–3I.
Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod
NMR crystallography establishes absolute unit-cell orientations relative to the shape change, revealing the atomic-resolution mechanism for the nanorod's photomechanical response.
“Bottled” spiro-doubly aromatic trinuclear [Pd2Ru]+ complexes
Synthesis of a triangular [Pd2Ru]+ complex with delocalized metal–metal bonding between non-adjacent elements of the periodic table, double aromaticity and overlap of d-AOs with different angular momentum.
trans-Hydroboration–oxidation products in Δ5-steroids via a hydroboration-retro-hydroboration mechanism
A trans-product is isolated and characterized under traditional hydroboration–oxidation conditions using Δ5-steroids as substrates. Experimental and theoretical studies indicate that the trans-species occurs via a retro-hydroboration mechanism.
Multiple rotational rates in a guest-loaded, amphidynamic zirconia metal–organic framework
Zirconia based metal–organic framework PEPEP-PIZOF-2 exhibits the emergent property of amphidynamic motion with organic links that show multiple rotational rates related to their molecular structure and independently from presence of molecular guests.
Stability of radical-functionalized gold surfaces by self-assembly and on-surface chemistry
We have investigated the radical functionalization of gold with a derivative of the perchlorotriphenylmethyl radical using two methods: by chemisorption from the radical solution and by on surface chemical derivation from a precursor.
Melting temperature measurement and mesoscopic evaluation of single, double and triple DNA mismatches
A comprehensive experimental and theoretical evaluation of all DNA mismatch contexts, providing an insight into the intra-molecular interactions.
Molecular-level insight in supported olefin metathesis catalysts by combining surface organometallic chemistry, high throughput experimentation, and data analysis
Combination of high-throughput experimentation, surface organometallic chemistry and data analysis helps to extract key structural parameters that facilitate olefin metathesis.
CuA-based chimeric T1 copper sites allow for independent modulation of reorganization energy and reduction potential
Attaining rational modulation of thermodynamic and kinetic redox parameters of metalloproteins is a key milestone towards the (re)design of proteins with new or improved redox functions.
Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
Unprecedented Pt- and Au-catalyzed divergent annulations of allenedienes are uncovered, together with mechanistic studies that reveal unanticipated pathways wherein homo-hyperconjugative interactions play a key role.
Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires
Experimental and theoretical methods characterize the thermodynamics of electrochemically driven proton-coupled electron transfer processes in bioinspired constructs involving multiple proton translocations over Grotthus-type proton wires.
Exploiting the versatile alkyne-based chemistry for expanding the applications of a stable triphenylmethyl organic radical on surfaces
Triphenylmethyl organic radicals functionalized with terminal alkyne groups open new avenues for their implementation as multifunctional surfaces.
Covalent bonds in positron dihalides
We report a computational study on homo- and heteronuclear e+[X−Y−] compounds formed by two halide anions (X−, Y− = F−, Cl−, Br−) and one positron.
Computationally aided design of a high-performance organic semiconductor: the development of a universal crystal engineering core
Silylethyne-functionalized benzodithiophene serves as a universal crystal engineering core to yield stable, soluble, π-stacked arrays of aromatic chromophores.
Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints
The use of tensorial orientational constraints for NMR-derived residual dipolar couplings (RDCs) in molecular dynamics simulations brings detailed structural models of flexible molecules in solution in reach.
Unravelling the conductance path through single-porphyrin junctions
By studying transport through seven structurally related porphyrin derivatives with a machine learning algorithm we could identify and distinguish three different electronic paths.
Engineering multilayer chemical networks
History and layer design as new features in dynamic multilayer networks.
Covalency and magnetic anisotropy in lanthanide single molecule magnets: the DyDOTA archetype
The unexpected covalent contribution in the DOTADy-OH2 bond revealed by ab initio calculations of the easy axis of magnetization through simple H2O rotations.
Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power
A new strategy has been developed for characterization of the most challenging complex mixtures to date, using a combination of custom-designed experiments and a new data pre-processing algorithm.
Exploring the dual functionality of an ytterbium complex for luminescence thermometry and slow magnetic relaxation
A combined experimental and theoretical approach reveals the intricacies related to an YbIII complex, which functions dually as a SMM and a luminescent thermometer.
Origin of the isotropic motion in crystalline molecular rotors with carbazole stators
Herein we report two crystalline molecular rotors 1 and 4 that show extremely narrow signals in deuterium solid-state NMR spectroscopy.
BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions
BODIPY as an EWG in asymmetric catalysis is presented.
Synthesis and characterization of a pair of O-fac/O-mer 12-P-6 alkyloxaphosphates with a P–O–C–C four-membered ring
The synthesis and characterization of a stereoisomer pair of 12-P-6 alkyloxaphosphates synthesised from pentacoordinate phosphoranes.
Ultraspecific live imaging of the dynamics of zebrafish neutrophil granules by a histopermeable fluorogenic benzochalcone probe
A fluorogenic benzochalcone specifically labels live neutrophil granules in whole wild-type, GFP- or RFP-expressing zebrafish embryos and larvae.
Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations
Phosphofructokinases catalyze the ATP-dependent phosphorylation of fructose-6-phosphate and they are highly regulated.
Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals
Working towards a fundamental description of mechanochemical reactions through the use of classical molecular dynamics simulations. Capturing the transfer of molecules between two non-volatile molecular crystals during mechanochemical events.
Lipid-independent control of endothelial and neuronal TRPC3 channels by light
A new photochromic ligand enables high precision control over native TRPC channels.
About this collection
In celebration of the excellence and breadth of Latin American research achievements across the chemical sciences, we are delighted to present a collection of articles showcasing research from authors in Latin America. Including contributions from our Associate Editor Gabriel Merino, this collection highlights a broad range of research topics including contributions in the area of mechanochemical reactions, engineered metal-organic framework systems, and research looking at hydrogen-bonded amphidynamic crystals.