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首页> 外文期刊>Crystal growth & design >One Molecule, Four Colors: Discovering the Polymorphs of a Thieno(bis)imide Oligomer
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One Molecule, Four Colors: Discovering the Polymorphs of a Thieno(bis)imide Oligomer

机译：一种分子，四种颜色：发现噻吩（BIS）酰亚胺低聚物的多晶型物

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摘要

The crystallization of 2,2'-(5,5'-(ethyne-1,2-diyl)bis(thiophene-5,2-diyl))bis(5-hexyl-4H-thieno[2,3-c]pyrrole-4,6(5H)-dione), hereafter NTA, in different solvents and/or conditions yielded the identification of five different polymorphs which are characterized by impressive differences in their photophysical behavior. Phase I, phase II, phase III, and phase IV are characterized by a yellow, green, red, and orange emission under illumination with 365 nm light. The crystal structures of phase II and III were determined by single-crystal X-ray diffraction. Phase II is characterized by the elongated molecules that lie parallel to each other in layers and hence by the presence of a long axis in the cell parameters. The two thienoimide-thiophene systems do not lie in the same plane which is consistent with the higher energy emission. In phase III, the NTA molecules pile up and form columns with strong pi-pi interactions. The packing is consistent with the presence of red emission and the absence of a long axis in the cell parameters. The thermal characterization revealed that phase I, II, and III converts into phase IV, which, upon melting, recrystallizes in the elusive phase V. Quantum-chemical studies were carried out to investigate optical and charge transport properties. Promising charge transport properties with a dominant n-type character were predicted; however, the role of internal conformational disorder could influence the efficiency of charge transport.
机译：2,2' - （5,5' - （乙烯-1,2-二基）双（噻吩-5,2-二基））的结晶（5-己基-4H-噻吩（5-己基-4H-噻吩[2,3-C]在不同的溶剂和/或条件下，吡咯-4,6（5H） - 以下，下文NTA产生了五种不同的多晶型物，其特征在于它们的光性行为令人印象深刻的差异。 II，II期，III和相IV，其特征在于用365nm光照明的黄色，绿色，红色和橙色发射。通过单晶X射线衍射确定II和III的晶体结构。 II期的特征在于细长分子，其在层中彼此平行，因此通过在电池参数中存在长轴。两个ThienoImide-Thiophene系统不在与较高能量发射一致的相同平面中。在III期，NTA分子堆积并形成具有强的PI-PI相互作用的柱。包装与细胞参数中的红色发射和不存在长轴的存在一致。热表征显示，相I，II和III转化为第IV期，在熔化时，在熔化时在难以捉摸的曝光阶段V.进行量子化学研究以研究光学和电荷运输性能。预先预测具有主导N型角色的承诺电荷运输性能;然而，内容紊乱的作用可能会影响电荷运输效率。

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  • 来源
    《Crystal growth & design》 |2019年第5期|共10页
  • 作者

    Cappuccino Chiara; Canola Sofia; Montanari Giacomo; Lopez Sergio G.; Toffanin Stefano; Melucci Manuela; Negri Fabrizia; Maini Lucia;

  • 作者单位

    Univ Bologna Dipartimento Chim G Ciamician Via Selmi 2 I-40126 Bologna Italy;

    Univ Bologna Dipartimento Chim G Ciamician Via Selmi 2 I-40126 Bologna Italy;

    Univ Bologna Dipartimento Chim G Ciamician Via Selmi 2 I-40126 Bologna Italy;

    CNR ISMN Via P Gobetti 101 I-40129 Bologna Italy;

    CNR ISMN Via P Gobetti 101 I-40129 Bologna Italy;

    CNR ISOF Via P Gobetti 101 I-40129 Bologna Italy;

    Univ Bologna Dipartimento Chim G Ciamician Via Selmi 2 I-40126 Bologna Italy;

    Univ Bologna Dipartimento Chim G Ciamician Via Selmi 2 I-40126 Bologna Italy;

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  • 正文语种 eng
  • 中图分类 晶体学;
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