A5052028748- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Asymmetric Synthesis and Catalysis
- Catalytic C–H Functionalization Methods
- Asymmetric Hydrogenation and Catalysis
- Supramolecular Self-Assembly in Materials
- Fluorine in Organic Chemistry
- Chemical Synthesis and Analysis
- Computational Drug Discovery Methods
- Radical Photochemical Reactions
- Chemical Synthesis and Reactions
- Synthesis and Catalytic Reactions
- Machine Learning in Materials Science
- Click Chemistry and Applications
- Cyclopropane Reaction Mechanisms
- Chemical Reaction Mechanisms
- Hydrogels: synthesis, properties, applications
- Synthesis and Biological Evaluation
- Organic Chemistry Cycloaddition Reactions
- Surface Chemistry and Catalysis
- Crystallography and molecular interactions
- Organophosphorus compounds synthesis
- Sulfur-Based Synthesis Techniques
- Scientific Computing and Data Management
- Innovative Microfluidic and Catalytic Techniques Innovation
Universidad de Zaragoza
2015-2025
Instituto de Síntesis Química y Catálisis Homogénea
2015-2025
Colorado State University
2018-2024
Unidades Centrales Científico-Técnicas
2023
Consejo Superior de Investigaciones Científicas
2014-2023
National Research Council
2023
University of Regensburg
2016-2020
Institute of Organic Chemistry
2020
Institute of Advanced Chemistry of Catalonia
2016
<ns4:p>GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, temperature can be applied, deficiencies rigid rotor harmonic oscillator treatment corrected. Vibrational scaling factors also applied automatic detection level theory basis set. Absolute relative...
Heterobiaryls composed of pyridine and diazine rings are key components pharmaceuticals often central to pharmacological function. We present an alternative approach metal-catalyzed cross-coupling make heterobiaryls using contractive phosphorus C-C couplings, also termed ligand coupling reactions. The process starts by regioselective substitution the C-H bonds para nitrogen in two successive heterocycles; is then triggered via acidic alcohol solutions form heterobiaryl bond. Mechanistic...
Abstract AQME, automated quantum mechanical environments, is a free and open‐source Python package for the rapid deployment of workflows using cheminformatics chemistry. AQME integrate tasks performed across multiple computational chemistry packages data formats, preserving all protocols, data, metadata machine human users to access reuse. has modular structure independent modules that can be implemented in any sequence, allowing use or only desired parts program. The code been developed...
Abstract A pyridine–pyridine coupling reaction has been developed between pyridyl phosphonium salts and cyanopyridines using B 2 pin as an electron‐transfer reagent. Complete regio‐ cross‐selectivity are observed when forming a range of valuable 2,4′‐bipyridines. Phosphonium were found to be the only viable radical precursors in this process, mechanistic studies indicate that process does not proceed through Minisci‐type involving radical. Instead, radical–radical boryl boryl‐stabilized...
Halopyridines are key building blocks for synthesizing pharmaceuticals, agrochemicals, and ligands metal complexes, but strategies to selectively halogenate pyridine C-H precursors lacking. We designed a set of heterocyclic phosphines that installed at the 4-position pyridines as phosphonium salts then displaced with halide nucleophiles. A broad range unactivated can be halogenated, method is viable late-stage halogenation complex pharmaceuticals. Computational studies indicate C-halogen...
Hydrogen-bonding organocatalysis has emerged as a promising biomimetic alternative to Lewis acid catalysis. Urea, thiourea and squaramide moieties represent the most common hydrogen-bond donors used for preparation of these catalysts. However, their significant tendency undergo self-quenching (self-aggregation) often decreases solubility reactivity. Recently, scientists have found way around this problem by immobilizing hydrogen-bonding organocatalysts on metal–organic frameworks (MOFs)....
ABSTRACT Beyond addressing technological demands, the integration of machine learning (ML) into human societies has also promoted sustainability through adoption digitalized protocols. Despite these advantages and abundance available toolkits, a substantial implementation gap is preventing widespread incorporation ML protocols computational experimental chemistry communities. In this work, we introduce ROBERT, software carefully crafted to make more accessible chemists all programming skill...
We report our results concerning the first squaramide-catalysed hydrophosphonylation of aldehydes. In all cases, reactions proceeded smoothly and cleanly under mild reaction conditions rendering final α-hydroxy phosphonates in very good yields high enantioselectivities. It is one few organocatalytic examples this using time that diphenylphosphite (1e) has been successfully employed a chiral Pudovik with aldehydes, contrast to dialkylphosphites used previously published procedures, extending...
Abstract A new class of trifunctional squaramide catalyst acting by means multiple interactions has been found in a study the Henry reaction. Enantiomerically enriched nitroaldol products were obtained good yields and high enantioselectivities under mild conditions using one smallest amounts organocatalyst reported so far for this reaction (0.25 mol%). The was able to generate hydrogen bonding anion‐π/hydrogen‐π with substrates, responsible improvement reactivity enantioselectivity process....
The [2+2] photocycloaddition is the most valuable and intensively investigated photochemical process. Here we demonstrate that irradiation of N-acryloyl heterocycles with blue LED light (440 nm) in presence an Ir
Abstract The importance of modified peptides and proteins for applications in drug discovery, illuminating biological processes at the molecular level, is fueling a demand efficient methods that facilitate precise modification these biomolecules. Herein, we describe development photocatalytic method rapid dimerization site-specific functionalization peptide protein diselenides. This methodology, dubbed diselenide contraction, involves irradiation 450 nm presence an iridium photocatalyst...
Key parameters that influence the self-healing and water retention properties of hydrogels made alginate–dopamine conjugates have been revealed.
In this study, we report a highly stereoselective and versatile synthesis of spiro pyrazolones, promising motifs that are being employed as pharmacophores. The new synthetic strategy merges organocatalysis metal catalysis to create synergistic using proline derivatives Pd catalysts. This protocol is suitable for late-stage functionalization, which very important in drug discovery. Additionally, thorough computational study proved be useful elucidate the function different catalysts along...
Chiral N,N′-disubstituted squaramide 1 has been found to undergo self-assembly in a variety of alcoholic solvents at low concentrations leading the formation novel nanostructured supramolecular alcogels. The gels responded thermal, mechanical, optical and chemical stimuli. Solubility studies, gelation ability tests computer modeling series structurally related squaramides proved existence unique combination non-covalent molecular interactions favorable hydrophobic/hydrophilic balance that...
1,2-Dithio-1-alkenes are biologically active compounds widely implemented throughout organic synthesis, functional materials, coordination chemistry, and pharmaceuticals. Traditional methods for accessing 1,2-dithio-1-alkenes often demand transition metal catalysts, specialized or air-sensitive ligands, high temperatures, disulfides (R2 S2 ). Herein, a general efficient strategy utilizing ethynylbenziodoxolone (EBX) reagents thiols is presented that results in the formation of with excellent...
The semihydrogenation of alkynes to alkenes has historically been an essential technique in organic chemistry. In this context, researchers often employ transition metal complexes achieve conversion. Given the pronounced polarization results, yielding either very high or low values, it remains challenging discern factors influencing reactivity and selectivity many cases. work, we combine different sub‐disciplines digital chemistry with experimental outcomes rationalize results a model...
Abstract Copper hexacyanoferrate (Cu 2 Fe(CN) 6 ) nanocubes with a homogeneous size under 100 nm are synthesized by self‐assembly from Cu 2+ and 3− precursors. Similar to previous reports catalysts containing Fe, the objective is produce nanoparticle catalyst that can promote glutathione (GSH) oxidation thanks contribution, plus some ROS production through Fenton‐like processes fostered Fe. Unexpectedly, catalytic activity for GSH much higher (≈50%) than those obtained equal amounts provided...
Stimuli-responsive materials, particularly supramolecular hydrogels, exhibit a dynamic adaptability to external factors such as pH and ultrasound. Among these, phenylalanine (Phe)-derived hydrogels are promising due their biocompatibility, biodegradability, tunable properties, making them ideal for biomedical applications. This study explores the effects of ultrasound on gelation properties N-substituted Phe derivatives, with primary focus role in optimizing process. A series derivatives...
This work presents a detailed mechanistic study of quininium‐catalyzed aza‐Michael reaction, providing essential information for advancing chiral proton catalysis (CPC). The use cinchona derivatives as catalysts demonstrates their potential beyond conventional roles base‐promoted and phase‐transfer catalysts. Competitive reaction pathways are explored using density functional theory (DFT), wavefunction theory, microkinetic simulations. Theoretical analyses complemented with experimental...
We investigated the functional plasticity of two P450 enzymes, AbnK and AbnG, in brassicicene biosynthetic pathway. Through vivo heterologous expression, feeding assays, vitro reactions, we show that these enzymes regio- stereoselectively transform both 5–8–5 5–9–5 terpenoid scaffolds different ways, supported by computational simulations. also bridges a missing step A biosynthesis. Our findings demonstrate how controlled promiscuity underpins structural diversity, informing strategies to...
This work presents automated non-linear workflows for studying problems in low-data regimes alongside traditional linear models.