Kinetics of the diels-alder addition of ethene to cyclohexa-1,3-diene and its reverse reaction in the gas phase

1980 ◽  
Vol 12 (4) ◽  
pp. 253-259 ◽  
Author(s):  
G. Huybrechts ◽  
D. Rigaux ◽  
J. Vankeerberghen ◽  
B. Van Mele
Keyword(s):  
Gas Phase ◽  
Diels Alder ◽  
Reverse Reaction ◽  
Kinetics Of

ChemInform Abstract: KINETICS OF THE DIELS-ALDER ADDITION OF ETHENE TO CYCLOHEXA-1,3-DIENE AND ITS REVERSE REACTION IN THE GAS PHASE

1980 ◽  
Vol 11 (36) ◽  
Author(s):  
G. HUYBRECHTS ◽  
D. RIGAUX ◽  
J. VANKEERBERGHEN ◽  
B. VAN MELE
Keyword(s):  
Gas Phase ◽  
Diels Alder ◽  
Reverse Reaction ◽  
Kinetics Of

Theoretical Investigation of the Kinetic Effect of the 1-Ethylpyridinium Trifluoroacetate Ionic Liquid in the Acceleration of Diels–Alder Reactions of Isoprene with Acrylic Acid and Acrylonitrile

2017 ◽  
Vol 42 (4) ◽  
pp. 361-371 ◽  
Author(s):  
Hafida Chemouri ◽  
Sidi Mohamed Mekelleche
Keyword(s):  
Ionic Liquid ◽  
Acrylic Acid ◽  
Gas Phase ◽  
Density Functional ◽  
Diels Alder ◽  
Intrinsic Reaction Coordinate ◽  
Functional Theory ◽  
Concerted Mechanism ◽  
Kinetics Of ◽  
Explicit Solvation

The mechanism, the regioselectivity, the stereoselectivity and the kinetics of Diels–Alder reactions of isoprene with acrylic acid and acrylonitrile have been studied, at the B3PW91/6-31G(d,p) level of theory, both in the gas phase and in the presence of organic [dichloromethane (DCM)] and ionic liquid [1-ethylpyridinium trifluoroacetate (EPTFA)] solvents. Intrinsic reaction coordinate calculations show that these reactions take place through an asynchronous concerted mechanism leading to the endo para cycloadducts as the major products in the gas phase and to the exo para cycloadducts as the major products both in organic and in ionic liquid solvents. The explicit solvation model involving the coordination of one molecule of the solvent with the dienophiles shows a considerable decrease of the activation energy when passing from DCM to EPTFA. The enhancement of these cycloaddition reactions can be explained by the strong hydrogen bonding created between the ion pair of the ionic liquid and the oxygen atom of the dienophile reagents. Moreover, density functional theory-based reactivity indices also show an increase of the reaction polarity and consequently of the reaction rate, when replacing DCM solvent by EPTFA solvent. The results obtained give evidence that the ionic liquid EPTFA is an excellent solvent for Diels–Alder reactions in comparison with conventional organic solvents.

Diffusion model for deposition of epitaxial GaAs layers prepared by the MOCVD method

1991 ◽  
Vol 56 (10) ◽  
pp. 2020-2029
Author(s):  
Jindřich Leitner ◽  
Petr Voňka ◽  
Josef Stejskal ◽  
Přemysl Klíma ◽  
Rudolf Hladina
Keyword(s):  
Experimental Data ◽  
Growth Rate ◽  
Kinetic Model ◽  
Gas Phase ◽  
Substrate Surface ◽  
Deposition Process ◽  
Hydrogen Atmosphere ◽  
Epitaxial Gaas ◽  
Kinetics Of ◽  
Good Agreement

The authors proposed and treated quantitatively a kinetic model for deposition of epitaxial GaAs layers prepared by reaction of trimethylgallium with arsine in hydrogen atmosphere. The transport of gallium to the surface of the substrate is considered as the controlling process. The influence of the rate of chemical reactions in the gas phase and on the substrate surface on the kinetics of the deposition process is neglected. The calculated dependence of the growth rate of the layers on the conditions of the deposition is in a good agreement with experimental data in the temperature range from 600 to 800°C.

Gas-Phase Anionic Metal Clusters are Model Systems for Surface Oxidation: Kinetics of the Reactions of Mn– with O2 (M = V, Cr, Co, Ni; n = 1–15)

2021 ◽  
Vol 125 (10) ◽  
pp. 2069-2076
Author(s):  
Brendan C. Sweeny ◽  
David C. McDonald ◽  
Nicholas S. Shuman ◽  
Albert A. Viggiano ◽  
Juergen Troe ◽  
...  
Keyword(s):  
Gas Phase ◽  
Oxidation Kinetics ◽  
Metal Clusters ◽  
Surface Oxidation ◽  
Model Systems ◽  
Kinetics Of
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