A series of novel 1-N-α-d-glucopyranosyl-1H-1,2,3-triazole xanthines was synthesized from azido sugars (glucose, galactose, and lactose) and propargyl xanthines (theophylline and theobromine) using a typical copper (I)-catalyzed azide–alkyne 1,3-dipolar cycloaddition. The corrosion inhibition activities of these new carbohydrate-xanthine compounds were evaluated by studying the corrosion of API 5 L X70 steel in a 1 M HCl medium. The results showed that, at 10 ppm, a 90% inhibition efficiency was reached by electrochemical impedance spectroscopy. The inhibitory efficiency of these molecules is explained by means of quantum chemical calculations of the protonated species with the solvent effect, which seems to better represent the actual situation of the experimental conditions. Some quantum chemical parameters were analyzed to characterize the inhibition performance of the tested molecules.

The H₂O@HKUST‐1 and DMF@HKUST‐1 systems were experimental and computationally assessed, employing XRD/TGA/FT‐IR/DFT‐calculations, evidencing that H₂O or DMF coordinated to Cu, modulating HKUST‐1 photocatalytic properties. DMF@HKUST‐1 has narrower bandgap promoting higher‐crystallinity and light‐harvesting. H₂O@HKUST‐1 showed smaller particle sizing and sharp morphology. Theoretical models, (H₂O)₁@HKUST‐1 and (DMF)₁@HKUST‐1, containing one coordinated molecule, elucidated bandgap modulation associated with infiltration. H₂O@HKUST‐1/DMF@HKUST‐1 presented bandgaps [eV] of 3.6/3.4, by Tauc plots, and 3.55/3.26, by theoretical calculations, narrowing bandgap, compared with non‐solvated HKUST‐1(HKUST‐1_NS). Both composites raised the valence band (VB) and lowered the conduction band (CB), but DMF@HKUST‐1 most raised VB. Topological analysis revealed that guests i) with higher electronic density, raised VB, and ii) induced π‐backbonding, lowering CB. DMF@HKUST‐1 presented a higher photocatalytic hydrogen evolution (μmol), 26.45, in the first 30 min of the reaction, nevertheless, H₂O@HKUST‐1 presented a competitive activity, of 17.32. In large periods, H₂O@HKUST‐1/DMF@HKUST‐1 showed practically the same hydrogen evolution, 45.50/49.03.

The HKUST-1 and related MOFs have been proposed as photocatalysts, nevertheless they presented certain limitations, e.g. poor visible light absorption. Thus, we propose the encapsulation of the photosensitizer curcumin (Cur) in HKUST-1 as a strategy to improve light absorption in the resultant Cur@HKUST-1 composite. The Cur@HKUST-1 was characterized by XRD, FTIR, TGA, UV-Vis, BET, SEM, and electrochemical experiments confirming the Cur infiltration in 2.5%, preserving crystalline structure of HKUST-1. DFT calculations for Cur@HKUST-1 in periodic boundary conditions were employed to elucidate the chemical structure, corroborating experimental evidence. Chronoamperometry experiments in dark and visible light irradiation showed 48% photocurrent density enhancement for Cur@HKUST-1 vs. HKUST-1, corroborating the sensitization effect derived from Cur inclusion. As a result, Cur@HKUST-1, presented 1.2 times (20% higher) photocatalytic hydrogen evolution than free HKUST-1 under visible light irradiation, just by 2.5% Cur loading into the HKUST-1, demonstrating infiltration as a suitable, nonlinear, strategy to produce active MOFs for photocatalytic purposes.

We report the study of Cur@HKUST-1 composites, obtained through one-pot infiltration of HKUST-1 with curcumin (Cur) as a guest-sensitizing molecule. Cur features a HOMO energy above the valence band (VB) of HKUST-1, enabling modulation of the electronic structure of the host framework by introducing additional energy states within the bandgap. Structural characterization, including X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA), confirmed successful guest incorporation and preservation of HKUST-1 crystallinity. An initial Cur amount of 50% (relative to the BTC linker) was added to the synthetic mixture, and differential UV-vis analysis has shown an infiltration efficiency of 28.0%, corresponding to an infiltration degree of 14% in the Cur@HKUST-1 composite, highlighting a challenging loading process, primarily due to the size and conformations of the Cur structure. Textural analysis revealed a reduction in surface area and pore volume, consistent with a high degree of guest infiltration. Optical properties evaluated by diffuse reflectance UV-vis spectroscopy revealed new absorption bands and a notable decrease of 1.83 eV in the bandgap energy from 3.68 eV (HKUST-1) to 1.85 eV (Cur@HKUST-1) due to guest molecule infiltration. Density functional theory (DFT) calculations supported the experimental findings, showing that guest HOMOs promoted the formation of a new valence band (VB), while the original VB remains lower in energy. Density-of-states analysis confirmed that the new VB originates from 2p orbitals belonging to the guest, while the conduction band remains predominantly Cu-based from the HKUST-1 framework. Photoelectrochemical characterization revealed that the guest-modified material exhibits an enhanced photocurrent response compared to HKUST-1. Cur@HKUST-1 displayed higher stability and stronger photocurrent density, attributed to its narrower bandgap and increased charge carrier density. These results demonstrate the potential of rational guest selection to engineer band structure and improve the light-harvesting performance of MOFs in solar-driven applications.

Este estudio tuvo como objetivo determinar los impactos ambientales producidos por el uso y disposición final de baterías alcalinas AA y recargables de ion litio, usando la herramienta de análisis de ciclo de vida, a partir de la metodología ReCIPe. Para ambos grupos de baterías, las categorías de mayor relevancia fueron toxicidad en humanos y ecotoxicidad. Las baterías recargables presentaron menores impactos en 17 de 18 categorías evaluadas, con valores 2.5 veces menores en calentamiento global, agotamiento de ozono troposférico y eutrofización. Para las baterías de ion litio se observó una tendencia a la disminución en los impactos de 55.76±24.35% con el incremento en el número de recargas, colocando a las baterías de ion litio como una alternativa más sostenible.