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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/12920

Title: Fingerprints for Structural Defects in Poly(thienylene vinylene) (PTV): A Joint Theoretical-Experimental NMR Study on Model Molecules
Authors: DILIEN, Hanne
MARIN, Lidia
Botek, E.
Champagne, B.
Lemaur, V.
Beljonne, D.
Lazzaroni, R.
CLEIJ, Thomas
MAES, Wouter
LUTSEN, Laurence
Issue Date: 2011
Citation: JOURNAL OF PHYSICAL CHEMISTRY B, 115(42), p. 12040-12050
Abstract: In the field of plastic electronics, low band gap conjugated polymers like poly(thienylene vinylene) (PTV) and its derivatives are a promising class of materials that can be obtained with high molecular weight via the so-called dithiocarbamate precursor route. We have performed a joint experimental theoretical study of the full NMR chemical shift assignment in a series of thiophene-based model compounds, which aims at (i) benchmarking the quantum-chemical calculations against experiments, (ii) identifying the signature of possible structural defects that can appear during the polymerization of PTV's, namely head-to-head and tail-to-tail defects, and (iii) defining a criterion regarding regioregularity.
Notes: [Dilien, H; Marin, L; Cleij, TJ; Maes, W; Vanderzande, D; Adriaensens, PJ] Hasselt Univ, Div Chem, Inst Mat Res IMO, B-3590 Diepenbeek, Belgium. [Lutsen, L; Vanderzande, D] IMEC, Div IMOMEC, B-3590 Diepenbeek, Belgium. [Botek, E; Champagne, B] Fac Univ Notre Dame Paix FUNDP, Chim Theor Lab, B-5000 Namur, Belgium. [Lemaur, V; Beljonne, D; Lazzaroni, R] Univ Mons UMONS, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium. peter.adriaensens@uhasselt.be
URI: http://hdl.handle.net/1942/12920
DOI: 10.1021/jp206663v
ISI #: 000296204800009
ISSN: 1520-6106
Category: A1
Type: Journal Contribution
Validation: ecoom, 2012
Appears in Collections: Research publications

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