Experimental and computational study of the kinetics of OH + pyridine and its methyl- and ethyl-substituted derivatives

Title:
Experimental and computational study of the kinetics of OH + pyridine and its methyl- and ethyl-substituted derivatives
Authors:
Yeung, Laurence Y.; Elrod, Matthew J.
Abstract:
The overall rate constants for the reaction of OH with pyridine, its three monosubstituted methyl derivative isomers (the picolines), its six disubstituted methyl derivative isomers (the lutidines), and its three monosubstituted ethyl derivative isomers have been measured using the turbulent flow technique with high-pressure chemical ionization mass spectrometry at 100 Torr pressure and 298 K. A structure−reactivity relationship model for parametrizing the OH rate constants based on the type and position of the methyl and ethyl substituents on the pyridine ring has been constructed, and similar accuracy to that previously obtained for benzene derivative rate data is achieved. Transition state theory calculations have been performed to explore the substituent effect on the observed OH rate constants. The atmospheric implications of the findings are discussed in terms of the role of pyridinated compounds in the ionic composition of the troposphere.
Citation:
Yeung, L.Y. and M.J. Elrod. 2003. "Experimental and Computational Study of the Kinetics of OH + Pyridine and its Methyl- and Ethyl-Substituted Derivatives." Journal of Physical Chemistry A 107(22): 4470-4477.
Publisher:
American Chemical Society
DATE ISSUED:
2003-06
Department:
Chemistry
Type:
article
PUBLISHED VERSION:
10.1021/jp027389s
PERMANENT LINK:
http://hdl.handle.net/11282/309818

Full metadata record

DC FieldValue Language
dc.contributor.authorYeung, Laurence Y.en_US
dc.contributor.authorElrod, Matthew J.en_US
dc.date.accessioned2013-12-23T16:18:34Zen
dc.date.available2013-12-23T16:18:34Zen
dc.date.issued2003-06en
dc.identifier.citationYeung, L.Y. and M.J. Elrod. 2003. "Experimental and Computational Study of the Kinetics of OH + Pyridine and its Methyl- and Ethyl-Substituted Derivatives." Journal of Physical Chemistry A 107(22): 4470-4477.en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/11282/309818en
dc.description.abstractThe overall rate constants for the reaction of OH with pyridine, its three monosubstituted methyl derivative isomers (the picolines), its six disubstituted methyl derivative isomers (the lutidines), and its three monosubstituted ethyl derivative isomers have been measured using the turbulent flow technique with high-pressure chemical ionization mass spectrometry at 100 Torr pressure and 298 K. A structure−reactivity relationship model for parametrizing the OH rate constants based on the type and position of the methyl and ethyl substituents on the pyridine ring has been constructed, and similar accuracy to that previously obtained for benzene derivative rate data is achieved. Transition state theory calculations have been performed to explore the substituent effect on the observed OH rate constants. The atmospheric implications of the findings are discussed in terms of the role of pyridinated compounds in the ionic composition of the troposphere.en_US
dc.language.isoen_USen_US
dc.publisherAmerican Chemical Societyen_US
dc.identifier.doi10.1021/jp027389sen
dc.subject.departmentChemistryen_US
dc.titleExperimental and computational study of the kinetics of OH + pyridine and its methyl- and ethyl-substituted derivativesen_US
dc.typearticleen_US
dc.identifier.journalJournal of Physical Chemistry Aen_US
dc.subject.keywordContinental airen_US
dc.subject.keywordIonsen_US
dc.subject.keywordAcetonitrileen_US
dc.identifier.volume107en_US
dc.identifier.issue22en_US
dc.identifier.startpage4470en_US
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