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Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis
(AMER CHEMICAL SOC, 2012)
The reaction mechanism of the hemiacetal formation from formaldehyde and methanol has been studied theoretically at the B3LYP/6-311+ +G(d,p) level. In addition to the study of the reaction between the isolated reactants, ...
What do We Know about Reaction Mechanism? The Electrospray Ionization Mass Spectrometry Approach
(SOC BRASILEIRA QUIMICA, CAIXA POSTAL 26037, 2012)
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) ...
A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
(ScienceDomain international, 2016-11)
In this study, we analyzed in a theoretical form the behavior of 2-nitrofuran and 3-nitrofuran acting as dienophilic electrophiles in polar cycloaddition reactions joint to different dienes. The reactivity and regioselectivity ...
Sequential Methyl-Fluorine Exchange Reactions of Siloxide Ions in the Gas Phase
(WILEY-V C H VERLAG GMBHWEINHEIM, 2012)
Interpretation of the experimental data on the reduction reaction of NO by CO on rhodium by Monte Carlo simulations and by solving the kinetic equations of the reaction mechanism
(AMER CHEMICAL SOC, 2006-04-20)
Some mechanisms of the reduction reaction of NO by CO on rhodium are analyzed and discussed, solving the kinetics equations and using Monte Carlo simulations, in terms of its ability to interpret the recent experiments of ...
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis
(2011)
A theoretical study of methanol decomposition using a model representing the initial step of the reaction CH 3 OH + CuO → CH 2 O + H 2 O + Cu is presented. Theoretical calculations using B3LYP/6-31 G along with Lanl2DZ ...
How the Nature of an Alpha-Nucleophile Determines a Brønsted Type-Plot and Its Reaction Pathways. An Experimental Study
(2022)
The reactions between 2-chloro-5-nitro pyrimidine with a serie of α-nucleophile derivatives were kinetically evaluated. The kinetic study was carried out in aqueous media and the data shown an unusual split on the Brønsted ...
Predicting the reaction mechanism of nucleophilic substitutions at carbonyl and thiocarbonyl centres of esters and thioesters
(2012)
In nucleophilic substitution reactions at carbonyl centres, there are two possible channels. The first one occurs when the attack of nucleophilic agents takes place simultaneously with the departure of the nucleofuge. This ...
Different radical initiation techniques of hydrosilylation reactions of multiple bonds in water: dioxygen initiation
(Wiley, 2010-10)
The relevance of radical initiation metodologies for the classical hydrosilylation reactions of organic compounds bearing C[BOND]C multiple bonds is due to the need to come up with newer and more effcient methods to effect ...