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RISQuantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides
The potential energy surface of the reaction C3H5SCH2X/C3H6CXCHZS was studied for the various X substitutions (XZCH3, H, Cl, F) at
the high level of the theory (G3MP2 method) using the 6-31G(d) basis set. It was ...
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 ...
A Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase
In this project a theoretical study was carried out on the reaction mechanism associated with the pyrolysis of 2-pyridylacetic acid in the gas phase. Methylpyridine and carbon dioxide were analyzed as the products. The ...
Substituent effects on the gas phase reactivity of alkyl allyl sulfides, a theoretical study
The potential energy surface of the reaction C3H5SCH2X/C3H6CXCHZS was studied for the various X substitutions (XZCH3, H, Cl, F) at the high level of the theory (G3MP2 method) using the 6-31G(d) basis set. It was demonstrated ...
Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study
A combination of the experimental and theoretical study was carried out on the reaction mechanism associated with the pyrolysis of
2-pyridylacetic acid in the gas phase. Methylpyridine and carbon dioxide were analyzed ...
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 ...