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Browsing CIQSO - Artículos by Title
Now showing items 1-20 of 143
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A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies
Vilella, Laia; Conde Alcántara, Ana Isabel; Ballcells, David; Díaz Requejo, María Mar
; Lledós, Agustín; Pérez Romero, Pedro José (Royal Society of Chemistry, 2017)
A dual mechanism for direct benzene catalytic hydroxylation is described. Experimental studies and DFT calculations have provided a mechanistic explanation for the acid-free, TpxCu-catalyzed hydroxylation of benzene with ... -
A Quantitative Model for Alkane Nucleophilicity Based on C−H Bond Structural/Topological Descriptors
Besora, María; Olmos Verge, Andrea; Noverges, Bárbara; Asensio, Gregorio; Caballero Bevia, Ana; Maseras, Feliu; Pérez Romero, Pedro José (Wiley, 2020)
A first quantitative model for calculating the nucleophilicity of alkanes is described. A statistical treatment was applied to the analysis of the reactivity of 29 different alkane C−H bonds towards in situ generated metal ... -
An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range
Gloor, Guy J.; Jackson, George; Jiménez Blas, Felipe; Martín del Rio, Elvira Fátima; Miguel Agustino, Enrique de (American Institute of Physics, 2004)
A Helmholtz free energydensity functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials ... -
Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations
Míguez Díaz, José Manuel; Gómez Álvarez, Paula; Martínez Piñeiro, Manuel; Mendiboure, Bruno; Jiménez Blas, Felipe (Taylor and Francis, 2018)
Confinement of fluids in porous media leads to the presence of solid–fluid (SF) interfaces that play a key role in many different fields. The experimental characterisation of SF interfacial properties, in par- ticular the ... -
Aerobic Intramolecular Carbon-Hydrogen Bond Oxidation Promoted by Cu(I) Complexes
Álvarez, María; Molina, Francisco; Romero Fructos-Vázquez, Manuel; Urbano Baena, Juan; Álvarez, Eleuterio; Sodupe, Mariona; Lledós, Agustí; Pérez Romero, Pedro José (Royal Society of Chemistry, 2020-09)
The oxidation of C–H bonds by copper centres in enzymes with molecular oxygen takes place in nature under ambient conditions. Herein we report a similar transformation in which under ambient pressure and temperature (1 ... -
Alkenylboronates : synthesis and applications
Carreras, Javier; Caballero Bevia, Ana; Pérez Romero, Pedro José (Wiley, 2019)
Organoboron compounds have become one of the most versatile building blocks in organic synthesis owing to their accessible and efficient conversion into many different functional groups. In particular, alkenyl boronates ... -
Alkoxydiaminophosphine Ligands as Surrogates of NHCs in Copper Catalysis
Pizarro, Juan Diego; Molina, Francisco; Romero Fructos-Vázquez, Manuel; Pérez Romero, Pedro José (Wiley, 2020-08)
A family of phosphine ligands containing a five‐membered ring similar to the popular N‐heterocyclic carbene ligands and an alkoxy third substituent has been developed. These alkoxydiaminophosphine ligands (ADAP) can be ... -
An accurate density functional theory for the vaporliquid interface of chain molecules based on the statistical associating fluid theory for potentials of variable range for Mie chainlike fluids
Algaba Fernández, Jesús; Míguez Díaz, José Manuel; Mendiboure, B.; Jiménez Blas, Felipe (Royal Society of Chemistry, 2019)
A new Helmholtz free energy density functional is presented to predict the vapor-liquid interface of chainlike molecules. The functional is based on the last version of the statistical associating fluid theory for ... -
An Examination of the Excess Thermodynamic Properties of Flexible Molecules from a Molecular Modelling Perspective
dos Ramos, María Carolina; Villegas Páez, Ana; Martínez Piñeiro, Manuel; Jiménez Blas, Felipe (Elsevier, 2014)
Excess thermodynamic properties provide fundamental information on the intermolecular interactions in multicomponent fluid mixtures. However, very often only phase equilibria is used to test the accuracy of any theory or ... -
An examination of the vapour-liquid interface of associating fluids using a SAFT-DFT approach
Jiménez Blas, Felipe; Martín del Rio, Elvira Fátima; Miguel Agustino, Enrique de; Jackson, George (Taylor and Francis, 2001)
With a realistic description of the free energy of bulk fluids, it is now possible to make accurate predictions at the molecular level for the phase behaviour of systems as complex as aqueous solutions of amphiphiles, ... -
Analytical approaches for arsenic determination in air : a critical review
Sánchez-Rodas Navarro, Daniel Alejandro; Sánchez de la Campa Verdona, Ana María; Alsioufi, Louay (Elsevier Masson, 2015)
This review describes the different steps involved in the determination of arsenic in air, considering the particulate matter (PM) and the gaseous phase. The review focuses on sampling, sample preparation and instrumental ... -
Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
Jiménez Blas, Felipe; Vega, Lourdes F.; Bonet Ávalos, Josep; Figueroa-Gerstenmaier, Susana (AIP Publishing, 2003)
In this work we have implemented the fundamental-measure density functional theory due to Kierlik and Rosinberg to describe the adsorption of Lennard-Jones molecules in cylindrical pores. The accuracy of the theory in ... -
Application of the generalised SAFT-VR approach for long-ranged square-well potentials to model the phase behaviour of real fluids
dos Ramos, María Carolina; Docherty, Hugh; Jiménez Blas, Felipe; Galindo, Amparo (Elsevier, 2009)
In a recent generalisation of the SAFT-VR equation of state the method was extended so as to deal with wide square-well ranges, namely, 1.2 ≤ λ ≤ 3.0 [B. H. Patel, H. Docherty, S. Varga, A. Galindo, and G. C. Maitland. ... -
Arylisoquinoline-derived organoboron dyes with a triaryl skeleton show dual fluorescence
Fernandes Pais, Vania Cristina; Neumann, Tristan; Vayá, Ignacio; Jiménez Molero, María Consuelo; Ros, Abel; Pischel, Uwe (Beilstein-Institut, 2019)
Four new dyes that derive from borylated arylisoquinolines were prepared, containing a third aryl residue (naphthyl, 4-methoxynaphthyl, pyrenyl or anthryl) that is linked via an additional stereogenic axis. The triaryl ... -
Atom Transfer Radical Reactions as a Tool for Olefin Functionalization : On the Way to Practical Applications
Muñoz Molina, José María; Rodríguez Belderraín, Tomás; Pérez Romero, Pedro José (Wiley-VCH Verlag, 2011)
Transition-metal-catalyzed atom transfer radical reactions of halogenated compounds with olefins constitute a versatile tool in organic synthesis within the area of C–C bond forming transformations. The inter- or intramolecular ... -
BASHY Dye Platform Enables the Fluorescence Bioimaging of Myelin Debris Phagocytosis by Microglia during Demyelination
Pinto, Maria V.; Santos, Fabio; Barros, Catarina; Ribeiro, Ana Rita; Pischel, Uwe; Gois, Pedro; Fernandes, Adelaide (MDPI, 2021)
Multiple sclerosis (MS) is a demyelinating disease of the central nervous system that is characterized by the presence of demyelinated regions with accumulated myelin lipid debris. Importantly, to allow effective ... -
Bis-borylated arylisoquinoline-derived dyes with a central aromatic core: towards efficient fluorescent singlet-oxygen photosensitizers
Campos González, René; Vázquez Domínguez, Pablo; Remón Ruiz, Patricia; Nájera, Francisco; Collado, Daniel; Pérez Inestrosa, Ezequiel; Boscá Mayans, Francisco; Ros, Abel; Pischel, Uwe (Royal Society of Chemistry, 2022)
Conveniently modified polycyclic aromatic hydrocarbon (PAH) fluorophores are obtained by a bromination–borylation sequence. The bis-borylated dyes show red-shifted absorption (λabs,max > 450 nm) and emission (λf,max > 500 ... -
Black Carbon aerosol measurements and simulation in two cities in south-west Spain
Milford, Celia; Fernández Camacho, Rocío; Sánchez de la Campa Verdona, Ana María; Rodríguez, Sergio; Castell, Nuria; Marrero, Carlos; Bustos, J. J.; Rosa Díaz, Jesús de la; Stein, Ariel (Elsevier, 2016)
Black carbon (BC) has been simulated for south-west Spain with the air quality model CAMx driven by the MM5 meteorological model, with a spatial resolution of 2 km × 2 km and a temporal resolution of 1 h. The simulation ... -
Carbene-Controlled Regioselective Functionalization of Linear Alkanes under Silver Catalysis
Álvarez, María; Molina, Francisco; Pérez Romero, Pedro José (American Chemical Society, 2022)
Control of the regioselectivity in the functionalization of C–H bonds of linear alkanes C2H2n+2 via carbene transfer from diazo compounds is restricted to the use of rhodium-based catalysts, which govern the reaction outcome ...
