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Theoretical study on thiophene-based double helicenes with intrinsic large second-order nonlinear optical response

机译：基于噻吩的双螺旋与内在大二阶非线性光学响应的理论研究

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Helicenes have attracted great attention due to their inherent chirality and distinctive optical features. Moreover, the intrinsic chirality of helicene can meet non-centrosymmetric electronic structure requirements of second-order optical materials. Thiophene or polythiophene plays an important role in organic photoelectric materials. For organic molecular materials, several electronic behaviors could be combined into a single molecular entity. By utilizing density functional theory calculations, we here for the first time investigated the electronic structures and optical properties of thiophene-based double helicenes. The calculated electronic excitation energies are in good agreement with the experimental ones. The simulated ECD spectra nicely reproduce the experimental ECD spectra in both excitation energy and rotational strength, which can be used to assign the absolute configurations of thiophene-based double helicenes with high confidence. The electronic transition properties and chiroptical origins have been assigned and analyzed. The studied compounds possess remarkably large molecular first hyperpolarizabilities, especially compound a-5 which has a value of 29.09 x 10(-30) esu, which is about 300 times larger than the first hyperpolarizabilities of an organic urea molecule and 7 times larger than that measured for a highly pi-delocalized phenyliminomethyl ferrocene complex. The effect of single/double helicenes on first hyperpolarizabilities is compared and discussed. We also probed the intramolecular charge transfer cooperativity, which is important for further experimental investigation. Based on the intrinsic non-centrosymmetric electronic structures, high transparency, and the larger first hyperpolarizability values, the studied compounds are expected to be excellent second-order nonlinear optical materials.
机译：由于其固有的手性和独特的光学功能，直升机引起了极大的关注。此外，Helicene的内在手感可以满足二阶光学材料的非CentroSymmetric电子结构要求。噻吩或聚噻吩在有机光电材料中起着重要作用。对于有机分子材料，可以将几种电子行为组合成单个分子实体。通过利用密度函数理论计算，我们首次研究了基于噻吩的双螺旋的电子结构和光学性质。计算的电子励磁能量与实验性吻合良好。模拟的ECD光谱很好地再现了激发能量和旋转强度的实验ECD光谱，可用于将基于噻吩的双螺升的绝对配置具有高度置信度。已经分配和分析了电子转换特性和毛细光源起源。所研究的化合物具有显着大的分子初始超尖级，特别是化合物A-5，其具有29.09×10（-30）eSU的值，其比有机尿素分子的第一个超极化率大约300倍，而且比其大7倍测量高PI-分层苯基咪喹甲基二茂铁复合物。比较和讨论单/双直升机对第一次超积分的影响。我们还探讨了分子内电荷转移合作，这对于进一步的实验研究很重要。基于本征的非中心对称电子结构，高透明度和较大的第一超极化值值，预期研究的化合物是优异的二阶非线性光学材料。

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  • 来源
    《RSC Advances》 |2016年第88期|共7页
  • 作者

    Si Yanling; Zhao Xinyu; Su Ziyi; Yang Guochun;

  • 作者单位

    Jilin Agr Univ Coll Resource &

    Environm Sci Changchun 130118 Peoples R China;

    Jilin Agr Univ Coll Resource &

    Environm Sci Changchun 130118 Peoples R China;

    Northeast Normal Univ Sch Comp Sci &

    Informat Technol Changchun 130117 Peoples R China;

    Northeast Normal Univ Key Lab UV Light Emitting Mat &

    Technol Ctr Adv Optoelect Funct Mat Res Minist Educ Changchun 130024 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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