The study of new organic chromophores with improved NLO response aiming at a wide range of feasible applications has become a relevant and promising study area. In this context, a theoretical investigation of the NLO parameters of a series of $\pi$-conjugated chromophores derived from thieno[3,4-b]pyrazine is performed using the Time-Dependent Density Functional Theory with a frequency-dependent formalism. The results show that the studied chromophores can have enhanced NLO response. Consequently, the thieno[3,4-b]pyrazine derivatives can be considered suitable for various optoelectronic and photonic applications.

中文翻译：

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NLO响应增强的噻吩并[3,4-b]吡嗪衍生物的理论研究

针对各种可行应用的具有改进 NLO 响应的新型有机发色团的研究已成为一个相关且有前景的研究领域。在此背景下，对一系列 NLO 参数的理论研究$\pi$衍生自噻吩并[3,4- b ]吡嗪的-共轭发色团使用具有频率依赖形式的时间依赖密度泛函理论进行。结果表明，所研究的发色团可以具有增强的 NLO 响应。因此，噻吩并[3,4- b ]吡嗪衍生物可被认为适用于各种光电和光子应用。