Search
CSV
RISKinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase
A comprehensive computational study on the retro-ene reaction of allyl methyl amine
(AMN) was carried out in the gas phase. Theoretical studies were performed using the
density functional theory method at the B3LYP/6-31G(d) level...
A computational study of the kinetics and mechanism of the gas phase pyrolysis of allyl methyl amine
A density functional theoretical (DFT) study has been carried out at the
B3LYP=6 – 31G(d) level on the gas-phase retro-ene reaction of allyl methyl
amine (AMN). The results were compared with single point calculations at a...
Substituent effects on the gas phase reactivity of alkyl allyl sulfides, a theoretical study
of this level of calculation to predict the reactivity of the intramolecular retro-ene reaction correctly....
A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase
A combined theoretical and experimental kinetic and mechanism of diallyl disulfide pyrolysis reaction in the gas phase was studied in a static system over the temperature range of 586.7–621.2 K and a total pressure of 72 ...
DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase
The mechanism and kinetic aspects of the retro-ene reaction of allyl n-butyl sulfide and its deuterated derivative were studied using four different types of density functional theory (DFT) methods with eight different levels of the basis sets...
Reaction Path for C3H5SCH2F Pyrolysis, A Theoretical Study
The potential energy surface of the reaction C3H5SCH2F C3H6 + FCH=S
was studied at the high level of the theory (G3MP2 method) using the 6-31G(d) basis set.
Barrier height is 148.63 kJ mol-1, because of the ...
DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase
The mechanism and kinetic aspects of the retro-ene reaction of the Allyl n-propyl sulfide and its deuterated derivative were studied using four different types of density functional theory methods with eight different levels of the basis sets...