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Issue 20, 2020
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Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations

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Abstract

Conjugated polymers with quinonoid ground states can display low optical band gaps. The design of novel conjugated polymers with quinonoid ground states offers insights into the relative stabilities of aromatic vs. quinonoid structures. In this work, we present parameters such as the quinonoid (Q)/aromatic (A) energy difference, the band gap, and the C–C distances between the repeat units. This study reveals eight new polymers which exist in quinonoid ground state among twenty-nine polymers of varying structural composition that were subject to analysis. We expect that copolymerizing such quinonoid ground state monomers with aromatic ground state monomers will modulate the bandgap of the resulting polymers.

Graphical abstract: Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations

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Article information


Submitted
04 Feb 2020
Accepted
29 Apr 2020
First published
29 Apr 2020

Phys. Chem. Chem. Phys., 2020,22, 11431-11439
Article type
Paper

Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations

G. Grover, G. M. Peters, J. D. Tovar and M. Kertesz, Phys. Chem. Chem. Phys., 2020, 22, 11431
DOI: 10.1039/D0CP00606H

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