Grover Girishma, Peters Garvin M, Tovar John D, Kertesz Miklos
Chemistry Department and Institute of Soft Matter, Georgetown University, 37th and O Streets, NW, Washington, DC 20057, USA.
Phys Chem Chem Phys. 2020 May 28;22(20):11431-11439. doi: 10.1039/d0cp00606h. Epub 2020 May 9.
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.
具有醌型基态的共轭聚合物可呈现低光学带隙。设计具有醌型基态的新型共轭聚合物有助于深入了解芳香结构与醌型结构的相对稳定性。在这项工作中，我们给出了诸如醌型（Q）/芳香型（A）能量差、带隙以及重复单元之间的碳 - 碳距离等参数。该研究揭示，在接受分析的29种结构组成各异的聚合物中，有8种新聚合物以醌型基态存在。我们预期，将此类醌型基态单体与芳香型基态单体共聚会调节所得聚合物的带隙。
