Formation of carbon‐carbon bonds through cross‐coupling reactions using readily available substrates, like alcohols, is crucial for modern organic chemistry. Recently, direct alkyl alcohol functionalization has been achieved by the use of N‐Heterocyclic Carbene (NHC) salts via in situ formation of an alcohol‐NHC adduct and its activation by a photoredox catalyst to generate carbon‐centered alkyl radicals. Experimentally, only electron deficient NHC activators work but the reasons of this behavior remain underexplored. Herein, a DFT computational study of the mechanism of alcohol activation using up to seven NHC salts is performed to shed light into the influence of their electronic properties in the alkyl radical formation. This study demonstrates that four reaction steps are involved in the transformation and characterizes how the electronic properties of the NHC salt affect each step. A fine balance of the NHC electron‐richness is proved to be determinant for this transformation.

A hybrid catalyst of perovskite nanocrystals and a 2D MXene enables efficient solar-driven CO ₂ conversion. Combining CsPbBr ₃ with partially oxidized Ti ₂ N MXene gives tunable CH ₄ /CO selectivity, showing promising sustainable photothermal fuel production. Created with Google Gemini – via Google Cloud.

Photoredox catalysis has emerged as an alternative to classical cross-coupling reactions, promoting new reactivities. Recently, the use of widely abundant alcohols and aryl bromides as coupling reagents was demonstrated to promote efficient coupling through the Ir/Ni dual photoredox catalytic cycle. However, the mechanism underlying this transformation is still unexplored, and here we report a comprehensive computational study of the catalytic cycle. We have shown that nickel catalysts can promote this reactivity very efficiently through DFT calculations. Two different mechanistic scenarios were explored, suggesting that two catalytic cycles operate simultaneously depending on the concentration of the alkyl radical.

The development of lead‐free perovskites as environmentally sustainable materials has gained significant attention for their applications in solar cells and photocatalysis. In this study, Cs ₂ PtCl ₆ and Cs ₂ PtBr ₆ vacancy‐ordered double perovskites are synthesized via a hydrothermal method and evaluated as ligand‐free photocatalysts for solar‐driven water splitting, targeting the oxygen evolution reaction (OER). Structural characterization confirms their cubic phase, and ultraviolet‐visible diffuse reflectance spectroscopy reveals optical bandgaps of 2.17 eV for Cs ₂ PtCl ₆ and 1.94 eV for Cs ₂ PtBr ₆ . Theoretical calculations based on density of states analysis confirms their semiconductor behavior. Photocatalytic studies show that Cs ₂ PtBr ₆ exhibits superior O ₂ evolution rates (368.9 μmol g ⁻¹ h ⁻¹ ) compared to Cs ₂ PtCl ₆ (237.4 μmol g ⁻¹ h ⁻¹ ), attributed to its favorable electronic structure. Also, photoluminescence (PL) studies reveals that Cs ₂ PtBr ₆ exhibits lower PL intensity and a longer emission lifetime (2.5 μs) compared to Cs ₂ PtCl ₆ (1.3 μs). Long‐term stability tests highlight moderate photostability, with Pt ⁴⁺ reduction due to precipitation of Pt ⁰ under prolonged irradiation or reuses. This research highlights the potential of Cs ₂ PtX ₆ perovskites for efficient, sustainable OER catalysis while identifying challenges related to structural stability and charge recombination.

The development of synthetic procedures for preparing metal nanoparticles with controlled size using sunlight opens new avenues toward more sustainable methods with lower energy consumption. Herein, we propose the use of double-vacancy halide perovskites as precursors for engineering highly crystalline and small platinum nanoparticles (< 3 nm) under simulated sunlight irradiation, using low concentration of methanol as sacrificial agent at room temperature. The formation of Pt NP was dependent on the methanol concentration impacting in the final Pt particle size distribution and time formation. After purification, this narrow sized Pt NP were employed for the methanol reforming reaction, showing excellent activity after 4 h and high selectivity toward hydrogen production (4.18 mmol·h −1 of H 2 ), along with other carbon products such as CO (2.26 mmol·h −1 ), CH 4 (0.54 mmol·h −1 ), CO 2 (0.28 mmol·h −1 ), and C 2 species (0.17 mmol·h −1 ).

En este trabajo teórico, se emplea la química computacional para estudiar las propiedades de la molécula Taspina y su potencial como inhibidor de la enzima acetilcolinesterasa (AChE), una diana clave en el tratamiento de enfermedades neurodegenerativas como el Alzheimer y el Parkinson. El estudio se divide en tres fases. En la primera fase, se utiliza la Teoría del Funcional de la Densidad (DFT) para analizar los descriptores químicos globales y locales de la Taspina, con el fin de caracterizar su reactividad y comportamiento electrónico. En la segunda fase, se realiza un estudio de docking molecular entre la Taspina y la acetilcolinesterasa para evaluar la afinidad de unión y proponer posibles interacciones que estabilicen el complejo. Finalmente, en la tercera fase, se efectúan simulaciones de dinámica molecular para examinar la estabilidad del complejo formado y su comportamiento en el tiempo, proporcionando una visión más profunda de la interacción entre ambas moléculas. Los resultados de este estudio aportan información valiosa sobre las propiedades de la Taspina y su capacidad para inhibir AChE, lo que podría ser útil en el diseño de futuros inhibidores en el campo de la farmacología.