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RISA DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid
Kinetic and the thermodynamic parameters of the reaction in gas phase have been calculated. According to the obtained data, path 1 (methyl chloride path) is the most probable route for the reaction from the energy point ...
Experimental 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...
A Comprehensive Study on the Mechanism of Diallyl Disulfide (All2S2) Thermal Decomposition in the Gas Phase
A theoretical kinetic and mechanism of diallyl disulfide pyrolysis reaction in the gas phase was studied over the temperature range of 603 K .
Theoretical calculations at the B3LYP level using the 6-31G*, ...
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
(TS) and the other one is a multisteps process (Free
radical mechanism). DFT and high level calculations show that propene and imine
formation are accordance to a concerted cyclic mechanism. Natural bond orbital analysis...
DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase
Gas phase pyrolysis of allyl n-buthyl sulfide was studied from the theoretical point view. the results show that this reaction may bee proceeds through a concerted or radical mechanism. The Concerted nature of this reaction is confirmed...
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 ...
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...
Ab initio Calculations on Allyl sulfide Eimination Reaction
The elimination reaction of allyl sulfide has been studied in the gas phase. Theoretical calculations at the B3LYP level of the theory using the 6-31G* basis set show that the reaction proceeds through a concerted mechanism. Computed activation...