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Conformational dependence of the penultimate unit effect in free-radical copolymerization

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dc.contributor.authorCoote, Michelle
dc.contributor.authorDavis, Thomas P
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:35:08Z
dc.date.issued1999
dc.date.updated2015-12-12T09:38:48Z
dc.description.abstractThe reaction barriers for the addition of various gamma-substituted propyl radicals to alkenes were obtained via ab initio molecular orbital calculations. The reactions studied were the additions of 3X-propyl (X = H, F) to CH2=CHF, 3X-propyl (X = H, CN) to CH2=CHCN, and 3X-propyl (X = H, CN) to CH2=CHNH2. The results indicate that the gamma substituent effect (i.e., penultimate unit effect) on the reaction barrier is strongly dependent on the conformations of the reacting radical and transition structure. The implications of these results for the penultimate unit effect in free-radical copolymerization are discussed.
dc.identifier.issn0024-9297
dc.identifier.urihttp://hdl.handle.net/1885/93771
dc.publisherAmerican Chemical Society
dc.sourceMacromolecules
dc.subjectKeywords: Addition reactions; Copolymerization; Electron energy levels; Free radicals; Mathematical models; Olefins; Molecular orbitals; Penultimate unit effect; Free radical polymerization
dc.titleConformational dependence of the penultimate unit effect in free-radical copolymerization
dc.typeJournal article
local.bibliographicCitation.startpage5270?5276
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationDavis, Thomas P, University of New South Wales
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidCoote, Michelle, u4031074
local.contributor.authoruidRadom, Leo, u7401603
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030601 - Catalysis and Mechanisms of Reactions
local.identifier.ariespublicationMigratedxPub25177
local.identifier.citationvolume32
local.identifier.scopusID2-s2.0-0032620354
local.type.statusPublished Version

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