Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis

IF 3.7 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

ACS Omega Pub Date : 2024-09-19 DOI:10.1021/acsomega.4c04240

Sàvio Fonseca, Neidy S. S. dos Santos, Herbert C. Georg, Tertius L. Fonseca, Patricio F. Provasi, Kaline Coutinho, Sylvio Canuto, Antônio R. da Cunha, Rodrigo Gester

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Abstract

The photophysics and nonlinear optical responses of a novel nitrothiazol-methoxyphenol molecule were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods with the polarizable continuum model to take the solvent effect into account. Special attention is paid to the description of the lowest absorption band, characterized as a strong π → π* state in the visible region of the spectrum. The TD-DFT emission spectrum analysis reveals a significant Stokes shift of more than 120 nm for the π → π* state in gas phase condition. The results show a great influence of the solvent polarity on the nonlinear optical (NLO) response of the molecule. Specifically, the second harmonic generation hyperpolarizability β(−2ω; ω, ω) shows a large variation from gas to aqueous solvent (82 × 10^–30 to 162 × 10^–30 esu), exhibiting notably higher values than those reported for standard compounds such as urea (0.34 × 10^–30 esu) and p-nitroaniline (6.42 × 10^–30 esu). Furthermore, a two-photon absorption analysis indicates a large cross-section (δ^2PA = 77 GM) with superior performance compared to several dyes. These results make the molecule quite interesting for nonlinear optics.

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阐明一种新型偶氮原型的光物理和非线性光学特性以实现可能的光子应用：量子化学分析

利用密度泛函理论（DFT）和时间相关密度泛函理论（TD-DFT）方法，并采用可极化连续体模型来考虑溶剂效应，研究了一种新型硝基噻唑-甲氧基苯酚分子的光物理和非线性光学响应。研究特别关注了最低吸收带的描述，该吸收带在光谱的可见光区域具有强 π → π* 态的特征。TD-DFT 发射光谱分析表明，在气相条件下，π → π* 态的斯托克斯位移超过 120 nm。结果表明，溶剂极性对分子的非线性光学（NLO）响应有很大影响。具体来说，二次谐波发生超极化率 β（-2ω；ω，ω）从气相到水相溶剂变化很大（82 × 10-30 到 162 × 10-30 esu），其值明显高于脲（0.34 × 10-30 esu）和对硝基苯胺（6.42 × 10-30 esu）等标准化合物。此外，双光子吸收分析表明，与几种染料相比，该分子的横截面较大（δ2PA = 77 GM），性能优越。这些结果使得该分子在非线性光学领域颇具吸引力。

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来源期刊

ACS Omega Chemical Engineering-General Chemical Engineering

CiteScore

6.60

自引率

4.90%

发文量

3945

审稿时长

2.4 months

期刊介绍： ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.