Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations

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)/a...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020-05, Vol.22 (20), p.11431-11439
Main Authors: Grover, Girishma, Peters, Garvin M, Tovar, John D, Kertesz, Miklos
Format: Article
Language:English
Subjects:
Copolymerization
Energy gap
Ground state
Monomers
Polymers
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp00606h