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New Journal of Chemistry
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C. H. Cheng, J. Polym. Sci. Part A PDoOlyIm: 1.0.C10h3e9m/D.,02N0J1033,99521F,
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Conclusions
The present study proposes the synthesis of a new and stable
N-methyl pyrrole derivative, namely XyPMe, bearing
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benzodioxocino-fused system on the 3,4-positions of the
pyrrole ring. In the following section, the target electrofilm of
the XyPMe was obtained by applying the electrochemical
polymerization technique. At first glance, the supporting
electrolyte/solvent couple reliance on electrofilm formation
was examined and the results reveal that LiClO4/ACN provided
the highest electron transfer rate. In concomitant steps, scan
rate dependence, spectroelectrochemistry, electrochromic
switching and stability tests were also conducted to reveal the
electrochromic properties of the target P(XyPMe)
homopolymer.
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It is well known that molecular design, synthesis, and
electropolymerization of the organic conductive materials are
time-consuming and expensive processes. Hence, in order to
enlighten and compare the optoelectronic properties of the
similar polypyrrole and polythiophene derivatives, a detailed
computational benchmark study was also carried out.
Our studies have demonstrated strong alignment between the
experimental and calculated bandgap values of the conducting
polymers comprising the pyrrole or thiophene scaffolds under
investigation. The results obtained from this study are
promising to demonstrate the efficacy of the computational
techniques to forecast and compare the electronic properties of
designated poly-conjugated systems. The HOMO and LUMO
delocalization profiles in the polythiophene system was found
revealing to explain the comparably lowest bandgap value
obtained in the case of the P(XyT) homopolymer.
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The novelty of this study resides on the determination of the
steric hindrance impact of the N-alkylation on the pyrrole unit
even that this group is small, like the methyl group, as in our
case, which could substantially alter the homopolymerization
kinetics.
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Conflicts of interest
There are no conflicts to declare.
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Acknowledgments
The quantum chemical calculations described in this study have
been conducted at TUBITAK/ULAKBIM (High Performance and
Grid Computing Center: TRUBA).
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This journal is © The Royal Society of Chemistry 20xx
J. Name., 2013, 00, 1-3 | 13
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