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Resultados globales: 41 registros encontrados en 0.04 segundos.
Artículos, Encontrados 40 registros
Documentos de investigación, Encontrados 1 registros
Artículos Encontrados 40 registros  1 - 10siguientefinal  ir al registro:
1.
Structure directing factors and photophysical properties of five Cu(I)-iodide materials with N-donor heteroaromatic ligands / Sánchez-Férez, Francisco (Universitat Autònoma de Barcelona. Departament de Química) ; Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química) ; Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ; Calvet, Teresa (Universitat de Barcelona. Departament de Mineralogia, Petrologia i Geologia Aplicada) ; Font-Bardia, Mercè (Universitat de Barcelona. Centres Científics i Tecnològics) ; Pons Picart, Josefina (Universitat Autònoma de Barcelona. Departament de Química)
In this work, two families of Cu(I)-iodide complexes with N-heterocyclic donors ligands bearing amide, phenyl, chloro, and methyl substituents have been synthesized to combine two structural directing factors: attractive interactions and steric bulkiness. [...]
2024 - 10.1016/j.jssc.2024.124639
Journal of solid state chemistry, Vol. 333 (May 2024) , art. 124639  
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2.
Oxidovanadium(IV) sulfate catalyses light-driven C-N bond formation / Gaspa, Silvia (Università di Sassari. Dipartimento di Scienze Chimiche) ; Sciortino, Giuseppe (Institut d'Investigacions Químiques de Catalunya) ; Porcheddu, Andrea (Università degli Studi di Cagliari) ; Dell'Osa, Chiara (Università di Sassari. Dipartimento di Scienze Chimiche) ; Satta, Giuseppe (Università di Sassari. Dipartimento di Scienze Chimiche) ; Azzena, Ugo (Università di Sassari. Dipartimento di Scienze Chimiche) ; Pisano, Luisa (Università di Sassari. Dipartimento di Scienze Chimiche) ; Carraro, Massimo (Università di Sassari. Dipartimento di Scienze Chimiche) ; Sanna, Daniele (Istituto CNR di Chimica Biomolecolare) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Medicina, Chirurgia e Farmacia) ; Maseras Cuní, Feliu (Institut d'Investigacions Químiques de Catalunya) ; De Luca, Lidia (Università di Sassari. Dipartimento di Scienze Chimiche)
Oxidovanadium(IV) sulfate, VIVOSO4, is shown to catalyze efficiently the amidation of the C-H bond of aldehydes by N-chloramine derivatives for the selective synthesis of amides. The catalytic process is driven by visible light irradiation at room temperature, and the reaction is carried out in ethyl acetate, a green and bio-based solvent. [...]
2023 - 10.1016/j.mcat.2023.113054
Molecular Catalysis, Vol. 541 (April 2023) , art. 113054  
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3.
Microkinetic modelling in computational homogeneous catalysis and beyond / Sciortino, Giuseppe (Institut d'Investigacions Químiques de Catalunya) ; Maseras Cuní, Feliu (Institut d'Investigacions Químiques de Catalunya)
DFT models have been repeatedly demonstrated to be able to supply fundamental information on chemical processes through molecular insights into their mechanism and chemo-selectivity. However, the raw application of DFT free energy profiles falls shorts of reproducing the evolution of concentration of chemical species along the time, which is probably the most desirable quantitative information to compare calculation with the experimental data. [...]
2023 - 10.1007/s00214-023-03044-2
Theoretical Chemistry Accounts, Vol. 142 (2023) , art. 99  
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4.
11 p, 2.1 MB Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on MoC toward the reverse water-gas shift reaction / Zhang, Wenjuan (Universitat Autònoma de Barcelona. Departament de Química) ; Vidal-López, Anna (Universitat Autònoma de Barcelona. Departament de Química) ; Comas-Vives, Aleix (Universitat Autònoma de Barcelona. Departament de Química)
The reverse water-gas shift (RWGS) is an attractive process using CO as a chemical feedstock. Single-atom catalysts (SACs) exhibit high catalytic activity in several reactions, maximizing the metal use and enabling easier tuning by rational design than heterogeneous catalysts based on metal nanoparticles. [...]
2023 - 10.3389/fchem.2023.1144189
Frontiers in chemistry, Vol. 11 (March 2023) , art. 1144189  
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5.
11 p, 2.8 MB Quantitative prediction of electronic absorption spectra of copper(II)-bioligand systems : Validation and applications / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Fábián, István (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Lihi, Norbert (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
The visible region of the electronic absorption spectra of Cu(II) complexes was studied by time-dependent density functional theory (TD-DFT). The performance of twelve functionals in the prediction of absorption maxima (λmax) was tested on eleven compounds with different geometry, donors and charge. [...]
2020 - 10.1016/j.jinorgbio.2019.110953
Journal of Inorganic Biochemistry, Vol. 204 (March 2020) , art. 110953  
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6.
6 p, 557.9 KB Well-Defined β-Diketiminatocobalt(II) Complexes for Alkene Cyclohydroamination of Primary Amines / Lepori, Clément (Université Paris-Sud. Institut de Chimie Moléculaire et des Matériaux d'Orsay) ; Gómez-Orellana Seguín, Pablo (Universitat Autònoma de Barcelona. Departament de Química) ; Ouharzoune, Allissa (Université Paris-Sud. Institut de Chimie Moléculaire et des Matériaux d'Orsay) ; Guillot, Régis (Université Paris-Sud. Institut de Chimie Moléculaire et des Matériaux d'Orsay) ; Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ; Ujaque Pérez, Gregori (Universitat Autònoma de Barcelona. Departament de Química) ; Hannedouche, Jérôme (Université Paris-Sud. Institut de Chimie Moléculaire et des Matériaux d'Orsay)
A well-defined low-coordinate β-diketiminatocobalt(II) alkyl complex is reported as an active precatalyst for the selective alkene cyclohydroamination of unprotected primary amines under mild conditions (rt-90 °C). [...]
2018 - 10.1021/acscatal.8b00631
ACS catalysis, Vol. 8, Issue 5 (May 2018) , p. 4446-4451  
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7.
33 p, 799.0 KB Origin of the Anti-Markovnikov Hydroamination of Alkenes Catalyzed by L-Au(I) Complexes : Coordination Mode Determines Regioselectivity / Couce-Rios, Almudena (Universitat Autònoma de Barcelona. Departament de Química) ; Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ; Fernández, Israel (Universitat Autònoma de Barcelona. Departament de Química) ; Ujaque Pérez, Gregori (Universitat Autònoma de Barcelona. Departament de Química)
The reaction mechanism and regioselectivity for the gold(I)-catalyzed hydroamination reaction of terminal alkenes are analyzed by means of density functional theory (DFT) calculations. The influence of the nature of the olefin as well as the ligand present in the gold(I) catalyst on the regioselectivity is investigated. [...]
2019 - 10.1021/acscatal.8b03843
ACS catalysis, Vol. 9, Issue 2 (February 2019) , p. 848-858  
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8.
14 p, 1.6 MB Computational analysis on the Pd-catalyzed C-N coupling of ammonia with aryl bromides using a chelate phosphine ligand / Gómez-Orellana Seguín, Pablo (Universitat Autònoma de Barcelona. Departament de Química) ; Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ; Ujaque Pérez, Gregori (Universitat Autònoma de Barcelona. Departament de Química)
The Buchwald-Hartwig amination of arylhalides with the Pd-Josiphos complex is a very useful process for the generation of primary amines using ammonia as a reactant. Density-functional theory (DFT) calculations are carried out to examine the reaction mechanism for this process. [...]
2021 - 10.1021/acs.joc.0c02865
Journal of organic chemistry, Vol. 86, Issue 5 (March 2021) , p. 4007-4017  
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9.
12 p, 4.3 MB Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes / Krzemińska, Agnieszka (Lodz University of Technology) ; Sánchez-Aparicio, José-Emilio (Universitat Autònoma de Barcelona. Departament de Química) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Paneth, Agata (Medical University of Lublin) ; Paneth, Piotr (Lodz University of Technology)
Disaccharide complexes have been shown experimentally to be useful for drug delivery or as an antifouling surface biofilm, and are promising drug-encapsulation and delivery candidates. Although such complexes are intended for medical applications, to date no studies at the molecular level have been devoted to the influence of complexation on the enzymatic decomposition of polysaccharides. [...]
2022 - 10.3390/ijms23147705
International journal of molecular sciences, Vol. 23 Núm. 14 (july 2022) , p. 7705  
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10.
9 p, 1.3 MB Metal coordination determines the catalytic activity of IrO2 nanoparticles for the oxygen evolution reaction / González, Danilo (Universitat Autònoma de Barcelona. Departament de Química) ; Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ; Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ; Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química)
H2 production through water electrolysis is a promising strategy for storing sunlight energy. For the oxygen evolution reaction, iridium oxide containing materials are state-of-the-art due to their stability in acidic conditions. [...]
2022 - 10.1016/j.jcat.2022.05.023
Journal of Catalysis, Vol. 412 (August 2022) , p. 78-86  
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Artículos : Encontrados 40 registros   1 - 10siguientefinal  ir al registro:
Documentos de investigación Encontrados 1 registros  
1.
314 p, 19.5 MB Estudios mecanísticos de metátesis de olefinas con catalizadores tipo Grubbs-Hoveyda: activación y recuperación del precursor y selectividad del ciclo catalítico / Núñez Zarur, Francisco ; Solans Monfort, Xavier, dir. (Universitat Autònoma de Barcelona. Departament de Química) ; Rodríguez Santiago, Luis, dir. (Universitat Autònoma de Barcelona. Departament de Química) ; Universitat Autònoma de Barcelona. Departament de Química
La metátesis de olefinas es el intercambio de sustituyentes entre dos unidades de alqueno. La importancia de esta reacción radica en su aplicación directa en la síntesis de una gran cantidad de sustancias, desde polímeros hasta moléculas con actividad biológica. [...]
The olefin metathesis reaction is the substituent exchange between two alkene molecules. This reaction is important because of its application in the synthesis of several compounds, from polymers to biologically active molecules. [...]
[Barcelona] : Universitat Autònoma de Barcelona, 2012  
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