The structural and optical characteristics of azo dye 4-[(Z)-(6-Nitro-1,3-benzothiazol-2-yl) diazinyl] naphthalen-1-ol were examined using UV-visible, FT-IR, and FT-Raman experimental spectroscopic techniques. The B3LYP method is employed to optimize the geometrical structure of the compound. NBO, as well as HOMO-LUMO analysis, is helpful to get an insight into the charge transfer interactions occurring in the molecule. Due to the presence of benzothiazole a significant bathochromic shift is observed in the absorption maxima in the polar solvent. The charge of individual atoms can be calculated using NPA analysis. The open and closed aperture Z-scan technique obtains the compound's third-order nonlinear optical properties. The positive sign of nonlinear refraction confirms the self-focussing behavior of the azo dye. The calculated second-order hyperpolarizability ($\gamma$) using DFT shows good agreement with the experimental result obtained from Z-scan. From the results of the Z-scan, this compound is a budding candidate for future optoelectronic and photonic devices.

使用紫外-可见、FT-IR 和 FT 检测偶氮染料 4-[(Z)-(6-Nitro-1,3-benzothiazol-2-yl) diazinyl] naphthalen-1-ol 的结构和光学特性-拉曼实验光谱技术。B3LYP 方法用于优化化合物的几何结构。NBO 以及 HOMO-LUMO 分析有助于深入了解分子中发生的电荷转移相互作用。由于苯并噻唑的存在，在极性溶剂中的吸收最大值中观察到显着的红移。单个原子的电荷可以使用 NPA 分析来计算。开闭孔径 Z 扫描技术获得了化合物的三阶非线性光学特性。非线性折射的正号证实了偶氮染料的自聚焦行为。$\gamma$) 使用 DFT 与从 Z 扫描获得的实验结果显示出良好的一致性。从 Z 扫描的结果来看，这种化合物是未来光电和光子器件的萌芽候选者。