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Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study

نویسنده:
محمد ایزدیار
,
N. Zamani
,
M. R. Gholami
,
Mohammad Izadyar
سال
: 2006
چکیده: 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 as the products, using a 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 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.
یو آر آی: http://libsearch.um.ac.ir:80/fum/handle/fum/3401307
کلیدواژه(گان): 2-Pyridylacetic acid,Asynchronous concerted mechanism,Homogeneous,Pyrolysis,Gas phase kinetic,Unimolecular reaction
کالکشن :
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    Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study

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contributor authorمحمد ایزدیارen
contributor authorN. Zamanien
contributor authorM. R. Gholamien
contributor authorMohammad Izadyarfa
date accessioned2020-06-06T14:32:48Z
date available2020-06-06T14:32:48Z
date issued2006
identifier urihttp://libsearch.um.ac.ir:80/fum/handle/fum/3401307?locale-attribute=fa
description abstractA 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 as the products, using a 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 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.
en
languageEnglish
titleKinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical studyen
typeJournal Paper
contenttypeExternal Fulltext
subject keywords2-Pyridylacetic aciden
subject keywordsAsynchronous concerted mechanismen
subject keywordsHomogeneousen
subject keywordsPyrolysisen
subject keywordsGas phase kineticen
subject keywordsUnimolecular reactionen
journal titleChemical Physicsen
journal titleChemical Physicsfa
pages394-400
journal volume330
journal issue3
identifier linkhttps://profdoc.um.ac.ir/paper-abstract-1017527.html
identifier articleid1017527
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