Fingerprints for Structural Defects in Poly(thienylene vinylene) (PTV): A Joint Theoretical-Experimental NMR Study on Model Molecules

H. Dilien, L. Marin, E. Botek, B. Champagne, V. Lemaur, D. Beljonne, R. Lazzaroni, T. J. Cleij, W. Maes, L. Lutsen, D. Vanderzande, P. J. Adriaensens*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

8 Citations (Web of Science)


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.
Original languageEnglish
Pages (from-to)12040-12050
JournalJournal of Physical Chemistry B
Issue number42
Publication statusPublished - 27 Oct 2011
Externally publishedYes

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