Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations
| Autor: | Garvin M Peters, John D. Tovar, Miklos Kertesz, Girishma Grover |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
Materials science Band gap General Physics and Astronomy 02 engineering and technology Polymer Conjugated system 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Oligomer 0104 chemical sciences Crystallography chemistry.chemical_compound Monomer chemistry Structural composition Physical and Theoretical Chemistry 0210 nano-technology Ground state |
| Zdroj: | Physical chemistry chemical physics : PCCP. 22(20) |
| ISSN: | 1463-9084 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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