11th Iranian Physical Chemistry Seminar , 2008-07-21

Title : ( A Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase )

Authors: Mohammad Izadyar , N. zamani ,

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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 experimental kinetic data show 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 parameters are in good agreement with the experimental one.

Keywords

, 2, Pyridylacetic acid; Asynchronous concerted mechanism; Homogeneous; Pyrolysis; Gas phase kinetic; Unimolecular
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@inproceedings{paperid:1017570,
author = {Izadyar, Mohammad and N. Zamani},
title = {A Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase},
booktitle = {11th Iranian Physical Chemistry Seminar},
year = {2008},
location = {Ardabil, IRAN},
keywords = {2-Pyridylacetic acid; Asynchronous concerted mechanism; Homogeneous; Pyrolysis; Gas phase kinetic; Unimolecular reaction},
}

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%0 Conference Proceedings
%T A Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase
%A Izadyar, Mohammad
%A N. Zamani
%J 11th Iranian Physical Chemistry Seminar
%D 2008

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