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首页> 外文期刊>RSC Advances >Photophysical properties of quinoxaline-fused [7]-carbohelicene derivatives
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Photophysical properties of quinoxaline-fused [7]-carbohelicene derivatives

机译：喹喔啉稠合的[7]-碳硼烯衍生物的光物理性质

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Helicene and its derivatives have received considerable attention as candidates for organic photoelectronic materials. Recently, novel quinoxaline-fused [7] carbohelicene derivatives have exhibited unique structural and photophysical properties, especially in the crystal state. However, their structure-property relationships have not been fully understood from their micromechanisms, which is also important to further improve their performance. Herein, the electronic transitions, electronic circular dichroism (CD), second-order nonlinear optical (NLO) responses and charge transport properties of five quinoxaline-fused [7] carbohelicene derivatives have been investigated based on density functional theory calculations. The experimental UV-Vis/CD spectra of the studied compounds were reproduced well by our calculations. Thus, we can assign their electron transition properties and absolution configurations (ACs) with high confidence. It is found that the CD bands of quinoxaline-fused [7] carbohelicene derivatives mainly originate from exciton coupling between quinoxaline, phenyl or 4-methoxyphenyl groups and [7] carbohelicene, which is in sharp contrast to [7] carbohelicene. More interestingly, these derivatives possess large first hyperpolarizability values. For example, the beta(HRS) value of compound 6 is 32.96 x 10(-30) esu, which is about 190 times larger than that of the organic urea molecule. The bandwidth of the valence band of compound 2 is comparable to that of the conduction band and slightly larger than that of tris(8-hydroxyquinolinato) aluminium. This means that compound 2 is a potential candidate as an ambipolar charge transport material.
机译：螺旋烯及其衍生物作为有机光电子材料的候选物已受到相当多的关注。近来，新颖的喹喔啉稠合的[7]碳蝶烯衍生物表现出独特的结构和光物理性质，尤其是在晶体状态下。然而，它们的微观机制还没有完全理解它们的结构-特性关系，这对于进一步提高其性能也很重要。在本文中，基于密度泛函理论计算，研究了五种喹喔啉稠合的[7]碳蝶烯衍生物的电子跃迁，电子圆二色性（CD），二阶非线性光学（NLO）响应和电荷传输性质。通过我们的计算，可以很好地再现所研究化合物的实验UV-Vis / CD光谱。因此，我们可以高信度地指定它们的电子跃迁特性和绝对吸收构型（AC）。已经发现，喹喔啉稠合的[7]碳硼碳烯衍生物的CD带主要来源于喹喔啉，苯基或4-甲氧基苯基与[7]碳硼碳烯之间的激子偶联，这与[7]碳硼碳烯形成鲜明对比。更有趣的是，这些衍生物具有较大的第一超极化率值。例如，化合物6的beta（HRS）值为32.96 x 10（-30）esu，约为有机脲分子的190倍。化合物2的价带的带宽与导带的带宽相当，并且比三（8-羟基喹啉基）铝的带宽大。这意味着化合物2是作为双极性电荷传输材料的潜在候选物。

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