Institut Català d'Investigació Química (ICIQ): Envíos recientes
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Molecular Hybrid Materials for Selective CO2 Electroreduction to Multicarbon Products
Electrochemical devices, using renewable energy sources, for CO2 reduction (CO2R) coupled with water oxidation is an attractive strategy for the carbon-neutral generation of solar fuels and chemical feedstocks. Highly ...
Cu-Catalyzed Asymmetric Synthesis of γ-Amino Alcohols Featuring Tertiary Carbon Stereocenters
Alkyne-functionalized oxetanes are presented as versatile substrates that in combination with amine reagents can be transformed into structurally diverse, chiral γ-amino alcohols featuring a tetrasubstituted tertiary ...
Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory
Energy transfer (EnT) photocatalysis holds the potential to revolutionize synthetic chemistry, unlocking the excited-state reactivity of non-chromophoric compounds via indirect sensitization. This strategy gives access to ...
Electronic Properties of Single-Atom Metal Catalysts Supported on Nitrogen-Doped Carbon
Single-atom serve as catalysts (SAC) with intriguing properties, offering a balance between heterogeneous and homogeneous properties. While their heterogeneous nature has been extensively explored, the role of the scaffold ...
Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate
Herein, we present a new computational methodology that unlocks the prediction of the complex multi-species multi-equilibria processes involved in the formation of complex metal-oxo nanoclusters. Relying on our recently ...
The Journey for the Synthesis of Large Acenes
Acenes, the group of polycyclic aromatic hydrocarbons (PAHs) with linearly fused benzene rings, possess distinctive electronic properties with potential applicability in material science. Hexacene was the largest acene ...
Selective binding of nitrate by a neutral bis(calix[4]pyrrole) [2]rotaxane
We describe the synthesis and characterization of a [2]rotaxane based on a bis calix[4]pyrrole (C[4]P) macrocycle containing two different “two-walls” aryl-extended C[4]P binding sites connected by a triazole spacer and a ...
Dichloromethane as C1 Synthon for the Photoredox Catalytic Cyclopropanation of Aromatic Olefins
Dichloromethane, as a readily available and inexpensive C1 synthon is proposed as a powerful building block for cyclopropanation of alkenes under mild conditions. Herein, we report a highly efficient and versatile dual ...
Photochemical Synthesis of Thioesters from Aryl Halides and Carboxylic Acids
Thioesters are important in synthesis, materials science, and biology, and their preparation traditionally relies on the use of disagreeable thiols. Here, we report a thiol-free protocol that stitches together widespread ...
Microkinetic modeling in homogeneous catalysis
Computational homogeneous catalysis has focused traditionally on the calculation of free energy barriers, which are ultimately related to rate constants. Experiments do not focus on rate constants, but on reaction rates, ...
Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling
Mechanochemistry is an emerging field with many potential applications in sustainable chemistry. But despite the growing interest in the field, its underlying mechanistic foundations are not fully understood yet. This work ...
Late-Stage C(sp2)–C(sp3) Diversification via Nickel Oxidative Addition Complexes
Herein, we describe nickel oxidative addition complexes (Ni-OACs) of drug-like molecules as a platform to rapidly generate lead candidates with enhanced C(sp3) fraction. The potential of Ni-OACs to access new chemical space ...
The Subtle Mechanism of Nickel-Photocatalyzed C(sp3)–H Cross-Coupling
This computational study revises and reformulates the mechanism for the cross-coupling reaction between chlorobenzene and tetrahydrofuran catalyzed by a Ni complex with the assistance of an Ir photocatalyst. This is a ...
Facile Synthesis of Hemin Derivatives with Modulated Aggregation Behaviour and Enhanced Nitric-Oxide Scavenging Properties as New Therapeutics for Breast Cancer
Nitric oxide (•NO) plays various pathophysiological roles in breast cancer, significantly influencing the migration of tumour cells through concentration gradients. Therefore, modulating •NO levels via selective scavenging ...
Reaction Mechanisms of Single Metal Site Catalysts Supported on Covalent Organic Frameworks
Covalent organic frameworks (COFs) have become a versatile platform to immobilize a wide variety of single-atom metal catalysts. The resulting post-synthetic modified materials present a spectrum of valuable properties ...
Switching Selectivity in Borylative Allyl–Allyl Cross-Coupling through Synergistic Catalysis
A Cu/Pd-catalyzed borylative coupling of allenes with allyl carbonates is reported. Synergistic Cu/Pd catalysis enables a divergent selectivity compared to Cu catalysis and allows for the regio-, diastereo-, and enantioselective ...
Unraveling the Role of Particle Size and Nanostructuring on the Oxygen Evolution Activity of Fe-Doped NiO
Nickel-based oxides and oxyhydroxide catalysts exhibit state-of-the-art activity for the sluggish oxygen evolution reaction (OER) under alkaline conditions. A widely employed strategy to increase the gravimetric activity ...
Rh-Catalyzed Enantioselective Single-Carbon Insertion of Alkenes
The interest in the discovery and development of skeletal editing processes that selectively insert, exchange, or delete an atom in organic molecules has significantly increased over the last few years. However, processes ...
Three-Component Gold(I)-Catalyzed Alkoxyvinylation
Acetylene has been underexploited despite being a highly valuable feedstock for chemical synthesis. We have developed the first true gold(I)-catalyzed intermolecular three-component reaction between acetylene, alkenes, and ...
Boryl radicals facilitate C(sp2)-C(sp3) cross-coupling reactions
Amine–borane adducts activate alkyl halides via halogen-atom transfer through boryl radical intermediates, enabling the formation of C(sp2)–C(sp3) bonds using either organometallic reagents or organic halides.
