Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/2435
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | CLAES, Luc | - |
dc.contributor.author | FRANCOIS, Jean-Pierre | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2007-11-14T08:22:18Z | - |
dc.date.available | 2007-11-14T08:22:18Z | - |
dc.date.issued | 2004 | - |
dc.identifier.citation | JOURNAL OF COMPUTATIONAL CHEMISTRY, 25(1). p. 40-50 | - |
dc.identifier.issn | 0192-8651 | - |
dc.identifier.uri | http://hdl.handle.net/1942/2435 | - |
dc.description.abstract | In 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.iso | en | - |
dc.publisher | JOHN WILEY & SONS INC | - |
dc.subject.other | internal elimination; sulfoxide precursors; energy barriers; entropy effects; conjugated polymers; density functional theory | - |
dc.title | Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 50 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | 40 | - |
dc.identifier.volume | 25 | - |
local.format.pages | 11 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.isi | 000187215800004 | - |
dc.identifier.url | http://doi.wiley.com/10.1002/jcc.10366 | - |
item.contributor | CLAES, Luc | - |
item.contributor | FRANCOIS, Jean-Pierre | - |
item.contributor | DELEUZE, Michael | - |
item.validation | ecoom 2004 | - |
item.fulltext | No Fulltext | - |
item.accessRights | Closed Access | - |
item.fullcitation | CLAES, 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. | - |
crisitem.journal.issn | 0192-8651 | - |
crisitem.journal.eissn | 1096-987X | - |
Appears in Collections: | Research publications |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.