Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2435
Full metadata record
DC FieldValueLanguage
dc.contributor.authorCLAES, Luc-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.contributor.authorDELEUZE, Michael-
dc.date.accessioned2007-11-14T08:22:18Z-
dc.date.available2007-11-14T08:22:18Z-
dc.date.issued2004-
dc.identifier.citationJOURNAL OF COMPUTATIONAL CHEMISTRY, 25(1). p. 40-50-
dc.identifier.issn0192-8651-
dc.identifier.urihttp://hdl.handle.net/1942/2435-
dc.description.abstractIn the present contribution, we theoretically investigate the suitability of the sulfoxide route for the synthesis of conjugated polymers of relevance for the fabrication of low-band gap materials with improved characteristics. The study focuses specifically on the internal elimination (E) reactions of sulfoxide precursors of model oligomers of trans-and cis-poly-isothianaphtene (PITN), traps-poly-isothianaphtene vinylene (PITNV), and traps-poly-(ethylene dioxythiophene vinylene) (PEDOTV). These reactions have been characterized in detail by means of Density Functional Theory, along with the MPW1K functional (Modified Perdew-Wang 1-parameter model for kinetics). (C) 2003 Wiley Periodicals, Inc.-
dc.language.isoen-
dc.publisherJOHN WILEY & SONS INC-
dc.subject.otherinternal elimination; sulfoxide precursors; energy barriers; entropy effects; conjugated polymers; density functional theory-
dc.titleTheoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers-
dc.typeJournal Contribution-
dc.identifier.epage50-
dc.identifier.issue1-
dc.identifier.spage40-
dc.identifier.volume25-
local.format.pages11-
local.bibliographicCitation.jcatA1-
dc.description.notesLimburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.isi000187215800004-
dc.identifier.urlhttp://doi.wiley.com/10.1002/jcc.10366-
item.fulltextNo Fulltext-
item.contributorCLAES, Luc-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorDELEUZE, Michael-
item.accessRightsClosed Access-
item.fullcitationCLAES, Luc; FRANCOIS, Jean-Pierre & DELEUZE, Michael (2004) Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers. In: JOURNAL OF COMPUTATIONAL CHEMISTRY, 25(1). p. 40-50.-
item.validationecoom 2004-
crisitem.journal.issn0192-8651-
crisitem.journal.eissn1096-987X-
Appears in Collections:Research publications
Show simple item record

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.