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RIS15th Iranian Chemistry Congress
Gas phase kinetic and mechanism of DMB was studied usin g the DFT methods. for better interperetation of bond cleavage and formation throught the reaction AIM method was employed. Deuterium kinetic isotop effect show the ...
Kinetics 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...
Theoretical Computation on the Reto-ene Reactions, Part III : 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...
Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction
A theoretical density functional theory (DFT) study was employed to investigate solvent effects on a retro-cheletropic ene reaction. The use of a nonpolar solvent in this retro-ene reaction is desirable to improve the reaction rate. Interactions...
First-principles calculations on the kinetics and mechanism of the retro-ene reaction of diallyl amine in the gas phase
A computational study has been carried out on the gas-phase retro-ene reaction of
diallyl amine. The energies of the stationary points have also been evaluated with
the B3LYP and MP2 methods on the optimized structure using...
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 ...