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RISExperimental Kinetics of 2-Pyridylacetic acid Pyrolysis
Kinetic and mechanism of 2-PAA was studied in the gas phase experimentally. Kinetic data show that the reaction obeys the first order rate law and proceeds through a concerted mechanism. CO elimination from the reactant occurred via the homogeneous...
Quantum 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
that the pyrolysis process is homogeneous, unimolecular and proceeds through a concerted mechanism. Theoretical studies at the B3LYP level using the 6-31G* basis set confirmed an asynchronous concerted mechanism for the reaction. Computed kinetic and activation...
A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase
state and the other one is a multi steps process (Free radical mechanism). Theoretical results show that propene and thiobezaldehyde formation are accordance to a concerted mechanism. The reaction progress was followed by means of natural bond analysis...
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 ...
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 ...
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 ...
Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study
static system over the
pressure range of 18–55 torr and the temperature of 541.2–583.4 K. The experimental kinetic data show that the pyrolysis process is
homogeneous, unimolecular and proceeds through a concerted mechanism. Theoretical...
DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase
proceeds through a six-centered cyclic transition state. Theoretical calculations show that propene elimination from the reactant can occur through an asynchronous concerted mechanism. A primary kinetic isotope effect of 2.21 for the reaction can...