A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-02-01 Epub Date: 2024-12-20 DOI:10.1016/j.comptc.2024.115049

Kamal Ziadi, Abdelatif Messaoudi

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Abstract

This computational study analyzes how second-order nonlinear optical (NLO) properties can be enhanced in push–pull π-conjugated compounds of the type A-π-D, where the donor is based on an organic phenoxazine dye. Both the derivative and sum-over-states (SOS) methods were used to compare the molecular components of the known JK-201 species and POZ, as well as derivatives of the latter molecule with different electron-withdrawing substituents (POZ-F, POZ-CF3, and POZ-CN), to explore how molecular design affects the NLO response. Hyper-Rayleigh scattering (β_HRS) is evaluated in both static and dynamic conditions with incident wavelengths of 1064 and 1907 nm, respectively. This provides insights into both the scattering efficiency and electronic transitions. The first hyperpolarizability β is visualized by unit sphere representation, with precise β₀ calculations compared with the SOS model. Additionally, harmonic light intensity is calculated, and the predicted two-dimensional NLO spectra are examined, focusing on the dominant β_XXX component.

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推拉π共轭化合物的二阶非线性光学性质的理论研究，包括苯恶嗪基体系

本计算研究分析了A-π-D型推拉π共轭化合物的二阶非线性光学（NLO）性能是如何增强的，其中给体是基于有机苯恶嗪染料。利用导数和态和（SOS）方法比较了已知JK-201和POZ的分子成分，以及POZ的不同吸电子取代基衍生物（POZ- f、POZ- cf3和POZ- cn），以探讨分子设计如何影响NLO响应。在静态和动态条件下，分别在1064 nm和1907 nm入射波长下，研究了超瑞利散射（Hyper-Rayleigh scattering, βHRS）。这提供了对散射效率和电子跃迁的见解。第一个超极化率β用单位球表示，与SOS模型相比，精确的β0计算。此外，计算了谐波光强，并对预测的二维NLO光谱进行了检验，重点研究了优势组分βXXX。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.