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New insights into the mechanism of amine/nitroxide cycling during the hindered amine light stabilizer inhibited oxidative degradation of polymers

Gryn'ova, Ganna; Ingold, Keith U; Coote, Michelle

Description

High-level ab initio molecular orbital theory calculations are used to identify the origin of the remarkably high inhibition stoichiometric factors exhibited by dialkylamine-based radical-trapping antioxidants. We have calculated the free energy barriers

dc.contributor.authorGryn'ova, Ganna
dc.contributor.authorIngold, Keith U
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-07T22:14:34Z
dc.identifier.issn0002-7863
dc.identifier.urihttp://hdl.handle.net/1885/17486
dc.description.abstractHigh-level ab initio molecular orbital theory calculations are used to identify the origin of the remarkably high inhibition stoichiometric factors exhibited by dialkylamine-based radical-trapping antioxidants. We have calculated the free energy barriers
dc.publisherAmerican Chemical Society
dc.sourceJournal of the American Chemical Society
dc.subjectKeywords: Ab initio molecular orbital theory; Alkoxyamines; Experimental observation; Gasphase; Hindered amine light stabilizer; Hydrogen atoms; Nitroxides; Oxidative degradation; Reaction energy; Regeneration cycles; Stoichiometric factors; Calculations; Hydrogen;
dc.titleNew insights into the mechanism of amine/nitroxide cycling during the hindered amine light stabilizer inhibited oxidative degradation of polymers
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume134
dc.date.issued2012
local.identifier.absfor030305 - Polymerisation Mechanisms
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu8801298xPUB1
local.type.statusPublished Version
local.contributor.affiliationGryn'ova, Ganna, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationIngold, Keith U, National Research Council of Canada
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue31
local.bibliographicCitation.startpage12979
local.bibliographicCitation.lastpage12988
local.identifier.doi10.1021/ja3006379
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo860606 - Plastics in Primary Forms
dc.date.updated2016-02-24T11:43:12Z
local.identifier.scopusID2-s2.0-84864704522
local.identifier.thomsonID000307210900021
CollectionsANU Research Publications

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