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Factors Affecting the Relative and Absolute Rates of β-Scission of Alkoxythiocarbonyl Radicals and Alkoxycarbonyl Radicals

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Coote, Michelle; Easton, Christopher; Zard, Samir

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High-level ab initio calculations demonstrate that alkoxythiocarbonyl radicals (ROC.=S) undergo β-scission significantly faster than alkoxycarbonyl radicals (ROC.=O) despite having similar exothermicities. The relatively low reactivity of the ROC.=O radi

dc.contributor.authorCoote, Michelle
dc.contributor.authorEaston, Christopher
dc.contributor.authorZard, Samir
dc.date.accessioned2015-12-13T23:02:30Z
dc.identifier.issn0022-3263
dc.identifier.urihttp://hdl.handle.net/1885/84917
dc.description.abstractHigh-level ab initio calculations demonstrate that alkoxythiocarbonyl radicals (ROC.=S) undergo β-scission significantly faster than alkoxycarbonyl radicals (ROC.=O) despite having similar exothermicities. The relatively low reactivity of the ROC.=O radi
dc.publisherAmerican Chemical Society
dc.sourceJournal of Organic Chemistry
dc.subjectKeywords: Electrons; Reaction kinetics; Stabilization; Alkoxythiocarbonyl radicals; Alkyl radicals; Electron-accepting groups; Exothermicities; Organic compounds; alkyl group; carbonyl derivative; cyanide; radical; thiocarbonyl derivative; unclassified drug; ab ini
dc.titleFactors Affecting the Relative and Absolute Rates of β-Scission of Alkoxythiocarbonyl Radicals and Alkoxycarbonyl Radicals
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume71
dc.date.issued2006
local.identifier.absfor030505 - Physical Organic Chemistry
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub13140
local.type.statusPublished Version
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationEaston, Christopher, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationZard, Samir, Ecole Polytechnique
local.description.embargo2037-12-31
local.bibliographicCitation.issue13
local.bibliographicCitation.startpage4996
local.bibliographicCitation.lastpage4999
local.identifier.doi10.1021/jo0607313
dc.date.updated2015-12-12T07:47:38Z
local.identifier.scopusID2-s2.0-33745438018
CollectionsANU Research Publications

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