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http://hdl.handle.net/1942/13095
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DC Field | Value | Language |
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dc.contributor.author | JUNKERS, Tanja | - |
dc.contributor.author | Barner-Kowollik, Christopher | - |
dc.contributor.author | Coote, Michelle L. | - |
dc.date.accessioned | 2012-01-27T15:03:58Z | - |
dc.date.available | 2012-01-27T15:03:58Z | - |
dc.date.issued | 2011 | - |
dc.identifier.citation | MACROMOLECULAR RAPID COMMUNICATIONS, 32(23), p. 1891-1898 | - |
dc.identifier.issn | 1022-1336 | - |
dc.identifier.uri | http://hdl.handle.net/1942/13095 | - |
dc.description.abstract | In a recent article (W. Meiser, M. Buback, Assessing the RAFT Equilibrium Constant via Model Systems: An EPR Study, Macromol. Rapid Commun. 2011, 18, 1490-1494), it is claimed that evidence is found that unequivocally proves that quantum mechanical calculations assessing the equilibrium constant and fragmentation rate coefficients in dithiobenzoate-mediated reversible addition fragmentation transfer (RAFT) systems are beset with a considerable uncertainty. In the present work, we show that these claims made by Meiser and Buback are beset with a model dependency, as a critical key parameter in their data analysis the addition rate coefficient of the radicals attacking the C=S double bond in the dithiobenzoate induces a model insensitivity into the data analysis. Contrary to the claims made by Meiser and Buback, their experimental results can be brought into agreement with the quantum chemical calculations if a lower addition rate coefficient of cyanoisopropyl radicals (CIP) to the CIP dithiobenzoate (CPDB) is assumed. To resolve the model dependency, the addition rate coefficient of CIP radicals to CPDB needs to be determined as a matter of priority. | - |
dc.description.sponsorship | T.J. is grateful for support from the Fonds Wetenschappelijk Onderzoek within the Odysseus program. C.B.-K. is grateful for continued support from the Karlsruhe Institute of Technology (KIT) in the context of the Excellence Initiative for leading German universities. M.L.C. gratefully acknowledges useful discussions with Dr. Ching Yeh Lin and Professor Christopher Cramer, financial support from the Australian Research Council (ARC) under their ARC Centres of Excellence program and receipt of an ARC Future Fellowship. | - |
dc.language.iso | en | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.rights | 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim | - |
dc.subject.other | ab initio quantum mechanical calculations | - |
dc.subject.other | intermediate radical termination | - |
dc.subject.other | kinetics (polymer) | - |
dc.subject.other | model dependency | - |
dc.subject.other | rate coefficients | - |
dc.subject.other | reversible addition fragmentation transfer (RAFT) | - |
dc.title | Revealing Model Dependencies in "Assessing the RAFT Equilibrium Constant via Model Systems: An EPR Study" | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 1898 | - |
dc.identifier.issue | 23 | - |
dc.identifier.spage | 1891 | - |
dc.identifier.volume | 32 | - |
local.format.pages | 8 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | [Junkers, Thomas] Univ Hasselt, Inst Mat Res IMO, Polymer React Design Grp, B-3590 Diepenbeek, Belgium. [Barner-Kowollik, Christopher] KIT, Inst Tech Chem & Polymerchem, D-76128 Karlsruhe, Germany. [Coote, Michelle L.] Australian Natl Univ, Res Sch Chem, ARC Ctr Excellence Free Rad Chem & Biotechnol, Canberra, ACT 0200, Australia. | - |
local.publisher.place | POSTFACH 101161, 69451 WEINHEIM, GERMANY | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1002/marc.201100494 | - |
dc.identifier.isi | 000298098100003 | - |
local.uhasselt.international | yes | - |
item.accessRights | Restricted Access | - |
item.validation | ecoom 2013 | - |
item.contributor | JUNKERS, Tanja | - |
item.contributor | Barner-Kowollik, Christopher | - |
item.contributor | Coote, Michelle L. | - |
item.fulltext | With Fulltext | - |
item.fullcitation | JUNKERS, Tanja; Barner-Kowollik, Christopher & Coote, Michelle L. (2011) Revealing Model Dependencies in "Assessing the RAFT Equilibrium Constant via Model Systems: An EPR Study". In: MACROMOLECULAR RAPID COMMUNICATIONS, 32(23), p. 1891-1898. | - |
crisitem.journal.issn | 1022-1336 | - |
crisitem.journal.eissn | 1521-3927 | - |
Appears in Collections: | Research publications |
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junker1.pdf Restricted Access | Published version | 508.85 kB | Adobe PDF | View/Open Request a copy |
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