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Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

机译：睫毛[16]环丙烷化合物的电子结构和二阶非线性光学性能

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摘要

Chiral organic compounds are excellent second-order nonlinear optical (NLO) materials due to their inherent non-symmetric electronic structures combined with the advantages of organic compounds. At present, density functional theory (DFT) has become a powerful tool for predicting the properties of novel materials. In this paper, based on chiral lemniscular [16]cycloparaphenylene, three novel compounds are designed by introduction of donor/acceptor units and their combinations. The geometrical/electronic structure, electronic absorption, and the second-order NLO properties of these compounds have been systematically investigated by DFT/TDDFT theory. The simulated UV-Vis/CD spectra of compound 1 are in good agreement with the experimental ones, enabling us to assign their electronic transition characteristics and absolute configuration with high confidence. The investigations show that energy gaps, absorption wavelength and second-order NLO response may be effectively tuned by the introduction of the donor or acceptor units or their combinations. For instance, the second-order NLO value of compound 4 is about 207 times as large as the average second-order polarizability of the organic molecule urea. Thus, the studied compounds are expected to be potential large second-order NLO materials.
机译：手性有机化合物是优异的二阶非线性光学（NLO）材料，由于它们的固有的非对称电子结构与有机化合物的优点组合。目前，密度泛函理论（DFT）已成为预测新型材料性质的强大工具。本文基于手性延长[16]环丙烷基，通过引入供体/受体单元及其组合来设计三种新化合物。通过DFT / TDDFT理论系统地研究了几何/电子结构，电子吸收和这些化合物的二阶NLO性质。化合物1的模拟UV-VIS / CD光谱与实验结果吻合良好，使我们能够以高信任分配其电子转换特性和绝对配置。该研究表明，通过引入供体或受体单元或其组合可以有效地调整能量间隙，吸收波长和二阶NLO响应。例如，化合物4的二阶NLO值约为207倍，与有机分子尿素的平均二阶偏热性大约207倍。因此，研究的化合物预计是潜在的大型二阶NLO材料。

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  • 来源
    《RSC Advances》 |2020年第24期|共7页
  • 作者

    Gong Li-jing; Ma Cheng; Lin Wan-feng; Lv Jin-kai; Zhang Xiang-yu;

  • 作者单位

    Aviat Univ Air Force Changchun 130022 Jilin Peoples R China;

    Aviat Univ Air Force Changchun 130022 Jilin Peoples R China;

    Aviat Univ Air Force Changchun 130022 Jilin Peoples R China;

    Aviat Univ Air Force Changchun 130022 Jilin Peoples R China;

    Aviat Univ Air Force Changchun 130022 Jilin Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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