Institut Català d'Investigació Química (ICIQ): Envíos recientes
Mostrando ítems 221-240 de 1286
Enhanced binding of methyl alkylammonium cations through preorganization of a water-soluble calix[4]pyrrole
We describe the synthesis of two tetra-α aryl-extended calix[4]pyrroles (C[4]Ps) 4a–b bearing four terminal carboxylic groups in their meso-propyl chains defining the lower rims. The synthesized C[4]Ps became soluble (1–3 ...
Hexafluoroisopropanol-assisted selective intramolecular synthesis of heterocycles by single-electron transfer
Intramolecular amination of remote aliphatic C–H bonds via hydrogen-atom transfer reactions has become a powerful tool for accessing saturated nitrogen-containing heterocycles. However, the formation of six-membered rings ...
rNets: a standalone package to visualize reaction networks
In the study of chemical processes, visualizing reaction networks is pivotal for identifying crucial compounds and transformations. Traditional methods, such as network schematics and reaction path linear plots, often ...
Addressing Reproducibility Challenges in High-Throughput Photochemistry
Light-mediated reactions have emerged as an indispensable tool in organic synthesis and drug discovery, enabling novel transformations and providing access to previously unexplored chemical space. Despite their widespread ...
Experimental and Computational Studies on the Interaction of DNA with Hesperetin Schiff Base CuII Complexes
The interactions with calf thymus DNA (CT-DNA) of three Schiff bases formed by the condensation of hesperetin with benzohydrazide (HHSB or L1H3), isoniazid (HIN or L2H3), or thiosemicarbazide (HTSC or L3H3) and their CuII ...
POMSimulator: An open-source tool for predicting the aqueous speciation and self-assembly mechanisms of polyoxometalates
Elucidating the speciation (in terms of concentration versus pH) and understanding the formation mechanisms of polyoxometalates remains a significant challenge, both in experimental and computational domains. POMSimulator ...
Exploring the Interactions at the Interface: Tailoring Carbazole-Based Self-Assembled Molecules with Varying Functional Groups for Enhancing the Performance of Inverted Perovskite Solar Cells
Four different carbazole-based self-assembled molecules (SAMs) with different terminal groups have been designed and synthesized as hole-selective contacts for inverted perovskite solar cells to investigate their interfacial ...
De novo design of proteins housing excitonically coupled chlorophyll special pairs
Natural photosystems couple light harvesting to charge separation using a ‘special pair’ of chlorophyll molecules that accepts excitation energy from the antenna and initiates an electron-transfer cascade. To investigate ...
Boosting the Efficiency of Photoactive Rod-Shaped Nanomotors via Magnetic Field-Induced Charge Separation
Photocatalytic nanomotors have attracted a lot of attention becauseof their unique capacity to simultaneously convert light and chemical energy intomechanical motion with a fast photoresponse. Recent discoveries demonstrate ...
All-optical seeding of a light-induced phase transition with correlated disorder
Ultrafast manipulation of vibrational coherence provides a route to control the structure of solids. However, this strategy can only induce long-range correlations and cannot modify atomic structure locally, which is a ...
A generalized model for estimating adsorption energies of single atoms on doped carbon materials
Single metal atoms on doped carbons constitute a new class of extremely appealing materials, as they present the best metal utilization for catalysis. However, their stability can be compromised by metal aggregation and ...
Complementary probes for the electrochemical interface
The functions of electrochemical energy conversion and storage devices rely on the dynamic junction between a solid and a fluid: the electrochemical interface (EI). Many experimental techniques have been developed to probe ...
Access to Functionalized Polycarbonates Derived from Fatty Acid Esters via Catalytic ROCOP and Their Potential in Gel Formulations
Fatty acid epoxides and carbon dioxide have been used as monomers to create functional polycarbonate macromolecules using catalytic ring-opening copolymerizations, providing molecular weights of up to 18.5 kg/mol under ...
An Expedient Radical Approach for the Decarboxylative Synthesis of Stereodefined All-Carbon Tetrasubstituted Olefins
We report a user-friendly approach for the decarboxylative formation of stereodefined and complex tri- and tetra-substituted olefins from vinyl cyclic carbonates and amines as radical precursors. The protocol relies on ...
Chemo-, Regio- and Stereoselective Preparation of (Z)-2-Butene-1,4-Diol Monoesters via Pd-Catalyzed Decarboxylative Acyloxylation
(Z)-alkenes are useful synthons but thermodynamically less stable than their (E)-isomers and typically more difficult to prepare. The synthesis of 1,4-hetero-bifunctionalized (Z)-alkenes is particularly challenging due to ...
Improved thermoset materials derived from biobased terpene macromolecules via photo-crosslinking
A series of cross-linked materials was prepared via photo-induced reactions involving olefin-containing precursors and dithiols. The resultant materials (M1–M6) combine conventional feedstock with biobased ones and allow ...
Revealing the Mechanistic Features of an Electrosynthetic Catalytic Reaction and the Role of Redox Mediators through DFT Calculations and Microkinetic Modeling
Organic electrosynthesis is an emerging field that provides original selectivity while adding features of atom economy, sustainability, and selectivity. Electrosynthesis is often enhanced by redox mediators or electroauxiliaries. ...
Tuning the slow magnetic relaxation with the substituents in anilate bridged bis(dysprosium) complexes
Dinuclear lanthanide complexes [((HB(pz)3)2Dy)2(μ-Th2An)] (1Dy) and [((HB(pz)3)2Dy)2(μ-ClCNAn)] (2Dy), based on the hydrotris(pyrazol-1-yl)borate (HBpz3−) scorpionate capping ligand and anilate (An2−) bridging linkers, ...
Memory effect in ferroelectric polyvinylidene fluoride (PVDF) films via spin crossover probes
Ferroelectric polymers are of great interest due to their intrinsic processing capabilities, superior to classic inorganic ferroelectric materials. For example, polyvinylidene fluoride (PVDF) and derivatives have been ...
