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Distance Effects of Phenylpiperazine-Containing Methacrylic Polymers on Optical and Structural Properties
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-09-09 , DOI: 10.1021/acs.jpcb.1c05654 Beata Derkowska-Zielinska 1 , Anna Kaczmarek-Kedziera 2 , Malgorzata Sypniewska 1 , Dariusz Chomicki 1 , Robert Szczesny 2 , Lukasz Skowronski 3 , Viviana Figà 4 , Oksana Krupka 5
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-09-09 , DOI: 10.1021/acs.jpcb.1c05654 Beata Derkowska-Zielinska 1 , Anna Kaczmarek-Kedziera 2 , Malgorzata Sypniewska 1 , Dariusz Chomicki 1 , Robert Szczesny 2 , Lukasz Skowronski 3 , Viviana Figà 4 , Oksana Krupka 5
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New materials based on methacrylic polymers modified with 1-(4-nitrophenyl)piperazine side chains, differing in the distance of the chromophore from the polymer main chain and/or the separation between the chromophoric units in the chain, are obtained and characterized in terms of their potential applications in optoelectronic devices. The surface, structural, and optical properties of the investigated materials are determined using atomic force microscopy, spectroscopic ellipsometry combined with transmission measurements, Raman and Fourier transform infrared spectroscopy, as well as cyclic voltammetry. The relevant model systems are additionally analyzed with quantum chemical density functional theory calculations in order to enable the generalization of the structure–photophysical property relationships for the optimization of the material features. It is found that the structural modification of the material, relying on the transit of the piperazine moiety away from the main polymer chain, leads to the hypsochromic shift of the absorption spectrum. Moreover, the lowest refractive index values are obtained for the polymer with a distant ethylene group in the side-chains and increased separation between the piperazine units. It was shown that the optical energy band gaps of the investigated piperazine-containing polymers are in the range from 2.73 to 2.81 eV, which reveals their promising potential for the advances in photovoltaics, field effect transistors, or electrochromic devices as an alternative for other widely applied polymer materials.
中文翻译：
含苯基哌嗪的甲基丙烯酸聚合物对光学和结构性能的距离影响
获得了基于用 1-(4-硝基苯基)哌嗪侧链改性的甲基丙烯酸聚合物的新材料，其发色团与聚合物主链的距离和/或链中发色单元之间的间隔不同，并通过以下方面进行表征其在光电器件中的潜在应用。使用原子力显微镜、椭圆偏振光谱仪与透射测量相结合、拉曼和傅里叶变换红外光谱以及循环伏安法测定所研究材料的表面、结构和光学性质。相关模型系统还通过量子化学密度泛函理论计算进行了分析，以便能够推广结构-光物理性质关系，从而优化材料特性。研究发现，材料的结构改性依赖于哌嗪部分远离聚合物主链的转移，导致吸收光谱的低色位移。此外，对于侧链中具有较远的乙烯基且哌嗪单元之间的间隔增加的聚合物，获得了最低的折射率值。结果表明，所研究的含哌嗪聚合物的光学能带隙在 2.73 至 2.81 eV 范围内，这揭示了它们作为其他广泛的替代品在光伏、场效应晶体管或电致变色器件方面的发展前景。应用高分子材料。
更新日期：2021-09-23
中文翻译：
含苯基哌嗪的甲基丙烯酸聚合物对光学和结构性能的距离影响
获得了基于用 1-(4-硝基苯基)哌嗪侧链改性的甲基丙烯酸聚合物的新材料，其发色团与聚合物主链的距离和/或链中发色单元之间的间隔不同，并通过以下方面进行表征其在光电器件中的潜在应用。使用原子力显微镜、椭圆偏振光谱仪与透射测量相结合、拉曼和傅里叶变换红外光谱以及循环伏安法测定所研究材料的表面、结构和光学性质。相关模型系统还通过量子化学密度泛函理论计算进行了分析，以便能够推广结构-光物理性质关系，从而优化材料特性。研究发现，材料的结构改性依赖于哌嗪部分远离聚合物主链的转移，导致吸收光谱的低色位移。此外，对于侧链中具有较远的乙烯基且哌嗪单元之间的间隔增加的聚合物，获得了最低的折射率值。结果表明，所研究的含哌嗪聚合物的光学能带隙在 2.73 至 2.81 eV 范围内，这揭示了它们作为其他广泛的替代品在光伏、场效应晶体管或电致变色器件方面的发展前景。应用高分子材料。
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