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Theoretical study on steric deconjugation of poly(3-hexylthiophene) through bromination
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-09-01 , DOI: 10.1016/j.cplett.2017.08.065
Hideo Ando , Senku Tanaka , Kouichi Matsumoto , Yoshihide Nakao

In poly(3-hexylthiophene) (P3HT), it is suggested that bromination disturbs the π conjugation and reduces the carrier mobility. To investigate the deconjugation mechanism, we theoretically studied a key flexibility of the Br-P3HT backbone, namely inter-ring S–C–C–S dihedral torsion, in terms of potential energy curve, geometry-based aromaticity index, and decomposed energies of inter-monomer interaction. The linkage between bromination and the excitation energy was also investigated. We concluded that steric repulsion due to bulky bromo group can cause out-of-plane S–C–C–S torsion of Br-P3HT and consequent shortening of the conjugation length, not electronic substituent effect, leads to blue shift of the S0S1 excitation energy.

中文翻译:

聚(3-己基噻吩)溴化空间解偶联的理论研究

在聚(3-己基噻吩)(P3HT)中,建议溴化干扰π共轭并降低载流子迁移率。为了研究去共轭机理,我们从理论上研究了Br-P3HT主链的关键挠性,即环间C–C–C–S二面角扭转,涉及势能曲线,基于几何的芳香度指数和氢的分解能。单体间的相互作用。还研究了溴化与激发能之间的联系。我们得出的结论是,由于庞大的溴基团引起的空间排斥会导致Br-P3HT的面外SC–C–S扭曲,从而缩短了共轭长度,而不是电子取代基效应,导致S 0的蓝移小号1 激发能。
更新日期:2017-09-04
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