Themed collection Celebrating recent chemical science in Mexico

Gabriel Merino, María de Jesús Rosales and Alberto Vela introduce the PCCP, Dalton Transactions, New Journal of Chemistry and RSC Advances themed issue on celebrating recent chemical science in Mexico.

This review focuses on the application of ultrathin membranes for gas separation, describing the membrane preparation protocols applied. This includes atomic layer deposition, in situ crystal formation, interfacial polymerization and Langmuir–Blodgett technique.

Low concentrations of I₂ induce severe changes in the luminescence of MIL-53(Al)-TDC. These results postulate fluorescent MIL-53(Al)-TDC as an efficient I₂ detector (potentially for radioactive I₂), using a simple fluorimetric test.

Synthesis of bis- and tris-heterocycles via one-pot I-MCR/PS cyclization/further one-pot oxidative spiro-rearrangement.

Boron Schiff bases derived from amino acids show nucleoli and cytoplasm staining fluorescent probes with good photostability and low cytotoxicity, which make them candidates to be used in medical diagnosis.

For B₁₂E⁻ (E = Li–Cs) clusters, a cage-type and a quasi-planar structure compete to be the global minimum. For B₁₂E₂, the competition is between a quasi-planar and a double-ring geometry. Why do some alkali-metals cause such a radical distortion?

A highly porous magnetic C/Co-SIM-1 carbon obtained via a simple carbonization process as a promising material for the simultaneous extraction of sulfonamides.

As part of a global effort to identify drug candidates for the treatment of COVID-19, herein, we report small molecules commercially available selected from a consensus virtual screening strategy.

Structural, morphological and optical studies of zinc and cadmium sulfide thin films with different contents of phosphorus.

Inhibition of the easy axis reorientation transition in nanotubes when the tube wall thickness decreases.

The effect of chalcogens on the scavenging power of chrysin and quercetin antioxidants against peroxyl radicals has been investigated in lipid and aqueous solutions, using the density functional theory.

The reactivity of an atom within a molecule depends mostly on the way the electron density polarizes reflected in the quadrupole moment of the reactive atom.

Manganese partial substitution reveals a drastic improvement in the electrochemical stability of Li₂CuO₂ during the charge/discharge processes, this is attributed to the increase in the superexchange interaction between copper sites and manganese.

A multifunctional magnetic-luminescent biocompatible composite was fabricated by thermal decomposition and tested for medical applications.

The contributions to the force on a deformable surface covered with polymer brushes can be accounted for separately.

Results are shown for the band structure, formation energy, band gaps, oxidation and reduction energies, electronic charge deficit, and global hydrophilicity index.

A family of oximate complexes of Zn(II) and Cd(II) with esterolytic reactivity surpassing the limiting reactivity of highly basic free oximates has been developed and mechanistically characterized.

Even though reaction of the superoxide anion radical/hydroperoxide radical could lead to oxidation of biomolecules, it can repair oxidized tyrosyl and tryptophanyl residues in proteins at diffusion-controlled rates.

Huanglongbing disease, commonly known as yellow dragon disease, affects citrus crops worldwide with devastating effects in the agro-industrial sector. Finding a cure is a necessity, thus, we propose silver nanoparticles as an alternative treatment for this dreadful disease.

The nickel-catalyzed N-alkylation of a variety of arylamines via transfer hydrogenation in the absence of pressurized hydrogen and basic or acidic additives was achieved in a tandem reaction.

Unprecedented silanol-based bifunctional HBD catalysts with tetraalkylammonium units directly incorporated into their structures were prepared from tailor-made silanols and used in the preparation of cyclic carbonates.

Armchair-graphene nanoribbons heterojunctions are revealed as extremely narrow resonant-tunnelling devices. This is supported by spin-polarized density functional theory calculations combined with the non-equilibrium Green's function formalism.

One-dimensional supramolecular structure with [H₂V₁₀O₂₈]⁴⁻ units was synthesized and experimental-theoretical characterized as potential releasing prodrug of the decavanadate ion.

The effect of charge state of diphosphine-protected Au₁₃ clusters is explained in terms of filling of superatomic energy levels. The 1+ charge state produces a distorted inner Au₁₃ core. The new structure is characterized by means of IR/Raman spectra.

The stretching and compression effects on puckered arsenene nanotubes (AsNTs) are investigated by using density functional calculations.

Dimer [Ir{P(o-C₆H₄CH₂SiMe₂)₂Ph}(μ-Cl)]₂ featuring tricoordinate phosphinodisilyl ligands dissociates in solution to the reactive 14 electron monomer [Ir(SiPSi)Cl].

Electronic and packing properties exploration of BHJ with new predicted donors can lead to better optimized phases.

Ba₂Li_2/3Ti_16/3O₁₃ was synthesized for the first time by the flux method and evaluated for photocatalytic CO₂ reduction.

Controlling Ce⁴⁺ to Ce³⁺ electronic reducibility in a rare-earth binary oxide such as CeO₂ has enormous applications in heterogeneous catalysis, where a profound understanding of reactivity and selectivity at the atomic level is yet to be reached.

Energy transfer studies were performed on a series of new pyrene–metalloporphyrin (Zn, Cu, Mg and Mn) dendritic constructs.

Eleven new thiadiazolopyridine-derived building blocks were synthesized through a selective S_NAr reaction and the key steps of their reaction mechanism and spectroscopic properties were studied.

We put together equation of motion coupled cluster theory and the interacting quantum atoms electronic energy partition to determine how an absorbed photon changes atomic energies as well as covalent and noncovalent interactions within a molecule or molecular cluster.

Careful selection of the fused ring heterocycle and aldehyde synthons resulted in the spin state tuning of iron(II) complexes in solution.

The transport properties of mixed salts based on CsH₂PO₄ are influenced by the interactions among charge carriers.

For the first time, CZTS ink was formulated using low-temperature heating up synthesis of NCs.

A series of Mo-based catalysts were synthesized by tuning the sulfidation temperature to produce mixtures of MoO₃ and MoS₂ as active phases for the hydrodeoxygenation (HDO) of palmitic acid.

An efficient transition-metal-based heterogeneous catalyst free procedure for obtaining the oxidative amidation of benzaldehyde using quinones as oxidizing agents in low molar proportions is described here.

Cyclodipeptides cyclo(L-Pro-L-Leu), 1; cyclo(L-Pro-L-Val), 2; and cyclo (L-Pro-L-Phe), 3 from Pseudomonas fluorescens IB-MR-66e showed α-glucosidase inhibitory activity.

Three novel platinum(II) complexes with the general formula [trans-Pt(Br-PyBenz-X)(Cl)₂(DMSO)] containing Br-pyridylbenz(imida, oxa or othia)zole derivatives, under an unusual N-κ¹-coordination mode were synthesized.

Alumoxane and aluminum dihydrides activate CO₂ producing unusual inorganic cores while reactions with CS₂ produce cyclic alumoxane and aluminum sulfides.

Knowledge accumulated in the field of organocatalysis led to the design and synthesis of three novel and efficient organocatalysts for the stereoselective aldol and Michael reactions in the presence of water.

The XPS Fe 2p_3/2 core-level spectra of sodium hexacyanoferrate(II) and sodium nitroprusside.

Influence of the calcination and reduction treatment effects used to activate catalysts on the global catalytic performance on phenol oxidation over different supports.

Sodium chloride dihydrates form cuboid structures in initial stages of nucleation, preserving the NaCl interaction.

We studied microhydrated calcium fluoride, calcium carbonate and their ions at the MP2/6-311++G** level of theory and found that water–water non-covalent interactions destabilize the solvation shell, and are compensated by cooperative hydrogen bonds.

A series of hydroxyl functionalized PEPPSI complexes have been used as highly active catalyts for the Suzuki coupling of aryl chlorides/amides with boronic acids.

We use selected CI with truncation energy error to study the symmetric dissociation of H₂O with two triple zeta quality bases. In both cases, the difference between CBS energy errors at the equilibrium geometry and dissociation is larger than 10 mH thus chemically accurate NPE values do not guarantee a chemically accurate PES.

The lower critical solution temperature (LCST) of poly-N-isopropylacrylamide (p-NIPAM) diminishes when a small volume of acetone is added to the aqueous polymer solution, and then increases for further additions, producing a minimum at a certain acetone concentration.

In this work it was possible to synthesize novel CSH-nylon 6/66 nanocomposites using a simple and easy methodology such as the solution mixing method and using green solvents like water, formic acid and ethanol.

Synthesis of new non toxic nanomaterials, with high anti-amyloid fibrils formation effect, in vitro and in silico.

This study evaluates the effect of equimolar substitution of manganese by cobalt or nickel in hexacyanoferrate open frameworks as electrode for Na-ion batteries.

Analysis of the water phase transitions from the perspective of hydrogen bond networks.

The interacting quantum atoms method provides an interpretative tool for chemical reaction energies in terms of physically meaningful atomic contributions.

Insight into the effect of bilayer lipid composition on the GS structural ensemble and function using multiscale computational modeling approaches.

Chemoenzymatic polypeptide synthesis offers several advantages over chemical or other biological routes, however, the use of aqueous-based media suffers from reverse hydrolysis reactions that challenge peptide chain propagation.

The complete bismuth oxyhalides were synthesized as thin films. β-Bi₂O₃ films were transformed into BiOX for X = F, Cl and Br by chemical baths; BiOI was obtained by spraying the solution directly. All BiOX films present photocatalytic activity under simulated sunlight.

Alpha-cleavage proteolytic processing of human prion protein significantly impacts its Cu(II) coordination properties at the His111 site.

Size dependent catalytic activity of AuNPs synthesized at room temperature from Coffea arabica seed extract.

The composition of mixtures determines the mechanism of glass formation and dynamic coupling of different species.

Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol.

DNA interactions of novel tinidazole Cu^II complexes.

The fluorination of thiolate ligands is applied as a tool that allows control of the prevalence of thiophilic (Au–S) interactions over the expected aurophilic contacts in luminescent gold compounds.

Solvent-free functionalization of graphene oxide paper with amines is facile, nondestructive, and attractive from economic and environmental points of view.

Direct structural evidence for group 11 metal-mediated B–B bond activation from tri(tert-butyl)azadiboriridine (1) and AuCl(L) complexes.

We reported the synthesis, optical and redox behavior of six ferrocenyl D–π–A dyes. Optical and electrochemical band gaps were determined and corroborated by TD-DFT calculations. Compounds 4 exhibit the smallest band gap of this series.

Quercetin spectrofluorometric quantification was carried out in aqueous media using micelles of surfactants, namely: CTAB, SDS and TX100 as promoters of quercetin fluorescence and stability.

Picture of the ionic liquid [bmim][triflate] at the vapor/vacuum interface. The liquid density and surface tension show linear behavior in a wide temperature range. The outer interfacial space shows a zero-surface tension zone.

Physicochemical analysis was carried out to obtain the species distribution diagrams (SDDs) for the deposition of ZnO films as a function of OH⁻ ion concentration ([OH⁻]) in the reaction solution.

Camellia sinensis is a well-known plant used for health purposes due to its high phenolic compound content and antioxidant properties.

A straightforward, highly reproducible, and clean methodology yielding AuNPs@GO hybrids with excellent chemical, thermal, and electrochemical stabilities for SERS biodetection is reported.