A Computational Study on the Kinetics of 2-Pyridylacetic acid Pyrolysis in the Gas Phase

Izadyar, M. and Zamani, N. A Computational Study on the Kinetics of 2-Pyridylacetic acid Pyrolysis in the Gas Phase. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

In this project a theoretical study was carried out on the reaction mechanism associated with the pyrolysis of 2-pyridylacetic acid (2PAA) in the gas phase in which, methylpyridine and carbon dioxide were the products. The previous experimental kinetic data had shown 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 this reaction. Computed kinetic and activation parameters are in good agreement with the experimental one.

Item Type: Conference or Workshop Item (Paper)
Persian Title: A Computational Study on the Kinetics of 2-Pyridylacetic acid Pyrolysis in the Gas Phase
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 04:05
Last Modified: 17 Jun 2019 04:05
URI: http://repository.uma.ac.ir/id/eprint/6759

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