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首页> 外文期刊>RSC Advances >First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives
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First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

机译：A-D-π-A和D-A-D-π-A配置化合物的电子和非线性光学性能研究含有新型喹啉 - 咔唑衍生物的第一原理研究

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Materials with nonlinear optical (NLO) properties have significant applications in different fields, including nuclear science, biophysics, medicine, chemical dynamics, solid physics, materials science and surface interface applications. Quinoline and carbazole, owing to their electron-deficient and electron-rich character respectively, play a role in charge transfer applications in optoelectronics. Therefore, an attempt has been made herein to explore quinoline–carbazole based novel materials with highly nonlinear optical properties. Structural tailoring has been made at the donor and acceptor units of two recently synthesized quinoline–carbazole molecules ( Q1 , Q2 ) and acceptor–donor–π–acceptor (A–D–π–A) and donor–acceptor–donor–π–acceptor (D–A–D–π–A) type novel molecules Q1D1–Q1D3 and Q2D2–Q2D3 have been quantum chemically designed, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations are performed to process the impact of acceptor and donor units on photophysical, electronic and NLO properties of selected molecules. The λ _(max) values (321 and 319 nm) for Q1 and Q2 in DSMO were in good agreement with the experimental values (326 and 323 nm). The largest shift in absorption maximum is displayed by Q1D2 (436 nm). The designed compounds ( Q1D3–Q2D3 ) express absorption spectra with an increased border and with a reduced band gap compared to the parent compounds ( Q1 and Q2 ). Natural bond orbital (NBO) investigations showed that the extended hyper conjugation and strong intramolecular interaction play significant roles in stabilising these systems. All molecules expressed significant NLO responses. A large value of β _(tot) was elevated in Q1D2 (23?885.90 a.u.). This theoretical framework reveals the NLO response properties of novel quinoline–carbazole derivatives that can be significant for their use in advanced applications.
机译：具有非线性光学（NLO）性质的材料在不同领域具有显着的应用，包括核科学，生物物理学，医学，化学动力学，固体物理，材料科学和表面界面应用。喹啉和咔唑，由于它们的电子缺乏和电子富有的特征，在光电子中发挥了电荷转移应用中的作用。因此，在本文中已经尝试探讨具有高度非线性光学性质的喹啉 - 咔唑基新材料。在最近合成的喹啉 - 咔唑分子（Q1，Q2）和受体 - 供体 - π-受体（A-D-π-A）和供体 - 受体 - 供体 - π-的施主和受体单位是结构剪裁受体（D-A-D-π-A）型新颖的分子Q1D1-Q1D3和Q2D2-Q2D3分别是化学设计的量子化学设计。密度函数理论（DFT）和时间依赖性密度泛函理论（TDDFT）计算用于处理受体和供体单元对所选分子的光学，电子和NLO性质的影响。 DSMO中Q1和Q2的λ_（最大）值（321和319nm）与实验值（326和323nm）非常吻合。 Q1D2（436nm）显示吸收最大值的最大偏移。与母体化合物（Q1和Q2）相比，设计的化合物（Q1D3-Q2D3）表达具有增加的边界的吸收光谱，并且具有减小的带隙。天然键（NBO）调查表明，扩展的高缀合和强大的分子内相互作用在稳定这些系统方面发挥了重要作用。所有分子表达了显着的NLO反应。 Q1D2（23〜885.90 A.U.）升高了大值β_（Tot）。该理论框架揭示了新型喹啉 - 咔唑衍生物的NLO反应性质，这对于他们在先进应用中使用可能具有重要意义。

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