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Ab Initio Study of the Addition-Fragmentation Equilibrium in RAFT Polymerization: When is Polymerization Retarded?

Coote, Michelle

Description

High level ab initio calculations of the addition-fragmentation equilibrium constants at 333 K were performed for model RAFT reactions: R· + S=C(Z)SCH3 → R-SC·(Z)SCH3, for all combinations of Z = CH3 phenyl, or benzyl with R = CH3, benzyl, CH2COOCH3,

dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-13T23:07:57Z
dc.identifier.issn0024-9297
dc.identifier.urihttp://hdl.handle.net/1885/86437
dc.description.abstractHigh level ab initio calculations of the addition-fragmentation equilibrium constants at 333 K were performed for model RAFT reactions: R· + S=C(Z)SCH3 → R-SC·(Z)SCH3, for all combinations of Z = CH3 phenyl, or benzyl with R = CH3, benzyl, CH2COOCH3,
dc.publisherAmerican Chemical Society
dc.sourceMacromolecules
dc.subjectKeywords: Enthalpy; Entropy; Error analysis; Harmonic analysis; Ionization; Mass spectrometry; Mathematical models; Polymerization; Reaction kinetics; Sensitivity analysis; Sol-gels; Styrene; Ab initio calculations; Equilibrium constants; Rate retardation; Synergis
dc.titleAb Initio Study of the Addition-Fragmentation Equilibrium in RAFT Polymerization: When is Polymerization Retarded?
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume37
dc.date.issued2004
local.identifier.absfor030305 - Polymerisation Mechanisms
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub15325
local.type.statusPublished Version
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue13
local.bibliographicCitation.startpage5023
local.bibliographicCitation.lastpage5031
local.identifier.doi10.1021/ma049444w
dc.date.updated2015-12-12T08:11:35Z
local.identifier.scopusID2-s2.0-3142641178
CollectionsANU Research Publications

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