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Mostrando ítems 1-10 de 1923
Competing mechanisms for the reaction of dichloropropynylborane with 2-tert-butylbutadiene. Diels-Alder reaction versus alkynylboration
(Royal Society of Chemistry, 2015-05)
Density functional theory and the quantum theory of atoms in molecules approach were used to study two competing process: the Diels-Alder reaction (DA) and the 1,4-alkynylboration (AB) between dichloropropynylborane (1) ...
Analysis of the hydrogen electrode reaction mechanism in thin-layer cells. 3. Study of hydrogen electro-oxidation by scanning electrochemical microscopy
(Elsevier Science Sa, 2017-01)
Scanning electrochemical microscopy (SECM) in the feedback mode was used to analyze the complete mechanism of the hydrogen oxidation reaction (hor). A general SECM equation was proposed to carry out the kinetic analysis ...
Epoxy vitrimers: The effect of transesterification reactions on the network structure
(MDPI AG, 2018-01-03)
Vitrimers are covalently crosslinked polymers that behave as conventional thermosets below the glass transition temperature (Tg) but can flow above a particular temperature, Tv > Tg, by bond exchange reactions. In epoxy ...
Use of Furan Derivatives Acting as Electrophilic Dienophiles: An Experimental and Theoretical Analysis of Polar Cycloaddition Reactions
(Nova Science Publishers, 2017)
Furans have, fundamentally, biological and chemical uses. For several years, we have been working with substituted furans as eletrophilic dienophiles joint to different nucleophilic dienes in Polar Diels-Alder Reactions ...
Unraveling polar Diels-Alder reactions with conceptual DFT analysis and the distortion/interaction model
(Royal Society of Chemistry, 2014-01)
The reaction energetics of 280 polar Diels–Alder (DA) reactions between 70 dienophiles and 4 dienes have been studied in detail using the B3LYP/6-31G* level of theory, combining conceptual density functional theory (DFT) ...
Análisis de la sensibilidad paramétrica del proceso de producción de ciclo-trimetileno-triamina
(Centro de Informacion Tecnologica, 2014-01-01)
Analyses of temperature, conversion, and their sensitivity with respect to the initial temperature were investigated by parametric sensitivity analysis using a dimensionless batch reactor model for the cyclotrimethylene- ...
Electron Donor-Acceptor Complexes in Perfluoroalkylation Reactions
(Wiley VCH Verlag, 2018-12)
Electron-donor-acceptor complexes (EDA) can be established through halogen-bonding interactions between the N lone electron pair from organic bases (or N-/O-centered anions) and perfluoroalkyl iodides RF–I. These EDA ...
Analysis of the Effect of Surface Hydrogen Concentration on the Hydrogen Oxidation Reaction: Voltammetry vs. Steady State
(Research Trends, 2017-07)
Starting from the modelling of the processes involved in the hydrogen oxidation reaction, the present work provides an explanation about the origin of the differences observed between the polarization curves obtained by ...
Lipase-Catalyzed Synthesis of Substituted Phenylacetamides: Hammett Analysis and Computational Study of the Enzymatic Aminolysis
(Wiley VCH Verlag, 2014-10)
A series of hydroxy-, methoxy-, and nitrophenylacetamides was synthesized by enzyme catalysis. The 28 new products were obtained through a lipase-catalyzed two-step reaction in very good to excellent yield. In the case of ...
Hydrogen evolution reaction on a smooth iron electrode in alkaline solution at different temperatures
(Royal Society of Chemistry, 2001-05)
The hydrogen evolution reaction (HER) has been studied on a rotating polycrystalline smooth iron disc electrode in the temperature range 20 ≤ T/°C ≤ 60 in 2 M NaOH. It has been demonstrated that only for |η| ≥0.1 V can the ...