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本文围绕如何通过理性的分子设计、实现有机NLO生色团的“二阶非线性活性—透明性—热稳定性”的综合优化开展工作。基于噻吩较小的共振能及噻吩并噻吩较高的热稳定性,本文设计了以噻吩并[2,3-b]噻吩为给体,连接不同受体基团的推-拉型生色团,用密度泛函理论方法对它们的电子光谱和二阶非线性光学性质进行了系统的研究,为该类有机NLO材料的筛选和制备,提供理论先导。
This article focuses on how to realize the comprehensive optimization of “second-order nonlinear activity-transparency and thermal stability” of organic NLO chromophores through rational molecular design. Based on the smaller resonance energy of thiophene and the higher thermal stability of thienothiophene, we designed a push-pull chromophore with thieno [2,3-b] thiophene as donor and different acceptor groups , And their electronic spectra and second-order nonlinear optical properties were studied systematically by using density functional theory (DFT) method, providing a theoretical guide for the screening and preparation of such organic NLO materials.