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 language | English |
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Pages (from-to) | 12040-12050 |
Journal | Journal of Physical Chemistry B |
Volume | 115 |
Issue number | 42 |
DOIs | |
Publication status | Published - 27 Oct 2011 |
Externally published | Yes |