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Multiple-Well, multiple-path unimolecular reaction systems. II. 2-methylhexyl free radicals

dc.contributor.authorBarker, John R.en_US
dc.contributor.authorOrtiz, Nicolas F.en_US
dc.date.accessioned2006-04-19T13:57:08Z
dc.date.available2006-04-19T13:57:08Z
dc.date.issued2001-04en_US
dc.identifier.citationBarker, John R.; Ortiz, Nicolas F. (2001)."Multiple-Well, multiple-path unimolecular reaction systems. II. 2-methylhexyl free radicals." International Journal of Chemical Kinetics 33(4): 246-261. <http://hdl.handle.net/2027.42/34897>en_US
dc.identifier.issn0538-8066en_US
dc.identifier.issn1097-4601en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/34897
dc.description.abstractVibrationally excited 2-methylhexyl radicals formed by shock wave activation or by chemical activation can isomerize by multiple pathways to form any of six stable isomers, can fragment by multiple C[bond]H and C[bond]C bond fission pathways, and can be collisionally stabilized. Master equation simulations of chemical activation and of shock wave activation are used to explore the generic behavior of this complicated coupled system. Selecting the argon pressure in chemical activation systems that produce the 2-methyl-1-hexyl radical isomer ( 1 ) can control the yield of specific isomers. Shock heating of 1 also shows a highly regular sequence of isomer formation. This regular behavior is because the first isomerization steps are faster than subsequent steps. Other radical isomers, such as 2-methyl-3-hexyl ( 3 ), do not show such regular behavior, because the first isomerization step is slower than subsequent steps. Incubation and unimolecular rate-constant fall-off are observed in the shock wave simulations. The unimolecular rate-constant fall-off for the coupled system produces low-pressure limiting rate constants proportional to [M] n , where n can be greater than unity. The fact that n can be greater than unity is a natural feature of multichannel coupled unimolecular reaction systems, but detection of the effect in experiments may be very demanding. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 246–261, 2001en_US
dc.format.extent451883 bytes
dc.format.extent3118 bytes
dc.format.mimetypeapplication/pdf
dc.format.mimetypetext/plain
dc.language.isoen_US
dc.publisherJohn Wiley & Sons, Inc.en_US
dc.subject.otherChemistryen_US
dc.subject.otherTheoretical, Physical and Computational Chemistryen_US
dc.titleMultiple-Well, multiple-path unimolecular reaction systems. II. 2-methylhexyl free radicalsen_US
dc.typeArticleen_US
dc.rights.robotsIndexNoFollowen_US
dc.subject.hlbsecondlevelBiological Chemistryen_US
dc.subject.hlbsecondlevelChemical Engineeringen_US
dc.subject.hlbsecondlevelChemistryen_US
dc.subject.hlbsecondlevelMaterials Science and Engineeringen_US
dc.subject.hlbtoplevelHealth Sciencesen_US
dc.subject.hlbtoplevelScienceen_US
dc.subject.hlbtoplevelEngineeringen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumDepartment of Atmospheric, Oceanic, and Space Sciences, Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-2143 ; Department of Atmospheric, Oceanic, and Space Sciences, Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-2143en_US
dc.contributor.affiliationumDepartment of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/34897/1/30_ftp.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1002/kin.1018en_US
dc.identifier.sourceInternational Journal of Chemical Kineticsen_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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