Fingerprints for structural defects in poly(thienylene vinylene) (PTV)

A joint theoretical-experimental nmr study on model molecules

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

Research output: Contribution to journalArticle

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.
Original languageEnglish
Pages (from-to)12040-12050
Number of pages11
JournalJournal of physical chemistry B
Volume115
Issue number42
DOIs
Publication statusPublished - 27 Oct 2011

Fingerprint

Defects
Molecules
Conjugated polymers
Chemical shift
Thiophene
Benchmarking
Energy gap
Electronic equipment
Molecular weight
Polymerization
Nuclear magnetic resonance
Plastics
Derivatives
Experiments

Cite this

Diliën, H. ; Marin, L. ; Botek, E. ; Champagne, B. ; Lemaur, V. ; Beljonne, D. ; Lazzaroni, R. ; Cleij, T.J. ; Maes, W. ; Lutsen, L. ; Vanderzande, D. ; Adriaensens, P.J. / Fingerprints for structural defects in poly(thienylene vinylene) (PTV) : A joint theoretical-experimental nmr study on model molecules. In: Journal of physical chemistry B. 2011 ; Vol. 115, No. 42. pp. 12040-12050.
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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.",
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Diliën, H, Marin, L, Botek, E, Champagne, B, Lemaur, V, Beljonne, D, Lazzaroni, R, Cleij, TJ, Maes, W, Lutsen, L, Vanderzande, D & Adriaensens, PJ 2011, 'Fingerprints for structural defects in poly(thienylene vinylene) (PTV): A joint theoretical-experimental nmr study on model molecules', Journal of physical chemistry B, vol. 115, no. 42, pp. 12040-12050. https://doi.org/10.1021/jp206663v

Fingerprints for structural defects in poly(thienylene vinylene) (PTV) : A joint theoretical-experimental nmr study on model molecules. / Diliën, H.; Marin, L.; Botek, E.; Champagne, B.; Lemaur, V.; Beljonne, D.; Lazzaroni, R.; Cleij, T.J.; Maes, W.; Lutsen, L.; Vanderzande, D.; Adriaensens, P.J.

In: Journal of physical chemistry B, Vol. 115, No. 42, 27.10.2011, p. 12040-12050.

Research output: Contribution to journalArticle

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AU - Marin, L.

AU - Botek, E.

AU - Champagne, B.

AU - Lemaur, V.

AU - Beljonne, D.

AU - Lazzaroni, R.

AU - Cleij, T.J.

AU - Maes, W.

AU - Lutsen, L.

AU - Vanderzande, D.

AU - Adriaensens, P.J.

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