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首页> 外文期刊>Journal of Materials Science. Materials in Electronics >Push-pull benzoxazole based stilbenes as new promising electrooptics materials
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Push-pull benzoxazole based stilbenes as new promising electrooptics materials

机译：推挽式苯并恶唑基苯乙烯类化合物作为新型有前景的电光材料

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摘要

Photoinduced linear electrooptics effect (EOE) was discovered for three push-pull benzoxazole based stilbenes with different electron withdrawing and donating substituents at the phenylene and methane groups. The ground state geometry optimization for trans-stilbene has been performed using molecular mechanic geometry optimization within a framework of MM + force field method. We have done simulations of the optical absorption spectra and we have compared them with the experimental spectra. Quantum chemical simulations of UV-absorption spectra were done within a framework of semi-empirical restricted Hartree-Fock level (RHF) by AM1 (Austin Model 1) and PM3 (Parametric Method 3) methods. In addition, semi-empirical quantum mechanical calculations were carried out to verify reliability of theoretical simulations with respect to experimental data. Furthermore, semi-empirical quantum mechanical calculations indicated substantial difference of absorption obtained for the stilbenes possessing the in-plane and out-of-plane benzoate complexes. The maximally achieved value of photoinduced EOE coefficient was equal to 11.7 pm/V during illumination by λ = 1060 nm and λ = 530 nm coherent wavelengths. Correlation between the AFM morphological structure and EOE coefficients for the three investigated stilbenes was demonstrated.
机译：对于在苯和甲烷基团上具有不同吸电子和供电子取代基的三种推挽式苯并恶唑基对苯二酚，发现了光致线性电光效应（EOE）。反式二苯乙烯的基态几何优化已在分子动力学+力场方法的框架内使用分子力学几何优化进行。我们已经完成了光吸收光谱的模拟，并将其与实验光谱进行了比较。通过AM1（奥斯汀模型1）和PM3（参数方法3）方法，在半经验受限Hartree-Fock能级（RHF）的框架内完成了UV吸收光谱的量子化学模拟。此外，进行了半经验量子力学计算，以验证理论模拟相对于实验数据的可靠性。此外，半经验量子力学计算表明，对于具有面内和面外苯甲酸酯配合物的对苯二甲酸酯，其吸收率存在显着差异。在λ= 1060 nm和λ= 530 nm相干波长的照明过程中，光诱导EOE系数的最大实现值等于11.7 pm / V。证明了三种被研究的斯蒂芬苯酯的AFM形态结构和EOE系数之间的相关性。

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