Search results for " Catalysis"
showing 5 items of 585 documents
Understanding Structure and Stability of Monoclinic Zirconia Surfaces from First-Principles Calculations
2017
Under the water-rich pre-treatment and/or reaction conditions, structure and chemistry of the monoclinic zirconia surfaces are strongly influenced by oxygen vacancies and incorporated water. Here, we report a combined first-principles and atomistic thermodynamics study on the structure and stability of selected surfaces of the monoclinic zirconia. Our results indicate that among the studied surfaces, the most stable (111) surface is the least vulnerable towards oxygen vacancies in contrast to the less stable (011) and (101) surfaces, where formation of oxygen vacancies is energetically more favorable. Furthermore, we present a vigorous, systematic screening of water incorporation onto the s…
Relay Catalysis: Enantioselective Synthesis of Cyclic Benzo-Fused Homoallylic Alcohols by Chiral BrOnsted Acid-Catalyzed Allylboration/Ring Closing M…
2013
Six- and seven-membered benzo-fused cyclic homoallylic alcohols can be readily synthesized by a tandem chiral BrOnsted acid-catalyzed allyl (crotyl)boration/ring closing metathesis sequence performed under orthogonal relay catalysis conditions. Excellent enantio- and diastereoselectivities are obtained in most of the cases. In addition, the parent crotylboration/RCM process is also described. The required substrates, ortho-vinylbenzaldehydes, are readily available in one step from commercially available starting materials. Both catalysts and reactants are also available from commercial suppliers. The reaction shows broad functional group compatibility and is also suitable for heteroaromatic…
Catalytic applications of TiO2
2021
Abstract The use of TiO2 as heterogeneous catalyst and/or active support for metals or other oxides is here reported. Many reactions of industrial relevance involve, in fact, titania-based catalysts, among them, NOx abatement, Fischer–Tropsch and water–gas shift, Deacon and Claus processes, hydrodesulfurizations and hydrogenations, selective reductions and selective oxidations. This chapter aims to discuss the main applications of TiO2, in its different forms, as effective support or catalyst for thermocatalytic and photo-thermocatalytic reactions, focusing on the role of its structural and physicochemical properties on the catalytic performance (activity, selectivity, stability).
Carboxylate catalyzed isomerization of β,γ‐unsaturated N-acetylcysteamine thioesters
2022
We demonstrate herein the capacity of simple carboxylate salts – tetrametylammonium and tetramethylguanidinium pivalate – to act as catalysts in the isomerization of β,γ-unsaturated thioesters to α,β-unsaturated thioesters. The carboxylate catalysts gave reaction rates comparable to those obtained with DBU, but with fewer side reactions. The reaction exhibits a normal secondary kinetic isotope effect ( k 1H / k 1D = 1.065±0.026) with a β,γ−deuterated substrate. Computational analysis of the mechanism provides a similar value ( k 1H / k 1D = 1.05) with a mechanism where γ-reprotonation of the enolate intermediate is rate determining. peerReviewed
New methodologies in transition metal catalysis. Organofluorine chemistry as the benchmark application.
2017
A lo largo de las últimas décadas, los compuestos organofluorados han encontrado numerosas aplicaciones dentro del campo de las industrias farmacéutica y agroquímica, así como en ciencias de los materiales. Dadas las singulares propiedades del átomo de flúor, éste es capaz de inducir alteraciones significativas en propiedades físico-químicas de las moléculas como lipofilia, distribución de cargas, acidez-basicidad, capacidad de formar enlaces de hidrógeno e incluso, equilibrios conformacionales. Sin embargo, la presencia de flúor en productos naturales es escasa. De hecho, la gran mayoría de las moléculas orgánicas que contienen flúor son sintéticas. De ahí el gran interés por parte de la c…