Derivatives of aryl and hetero-aryl substituted oxazoles have several uses in agrochemicals, pharmaceuticals, and nonlinear optics (NLO). This study reports the synthesis and non-linear optical response (NLO) of three new compounds, viz., 2-(naphthalen-2-yl) oxazole (NTOZ), 2-(4-phenoxyphenyl) oxazole (PPOZ), and 2-(4'-bromo-2,2',6,6'-tetramethyl-[1,1'-biphenyl]-4-yl) oxazole (BMPOZ), for the first time by the palladium-catalyzed Suzuki coupling method. The structures of synthesized products were clarified by employing spectroscopic investigations using ¹H, & ¹³C-NMR, FT-IR, and UV-visible. The DFT studies were conducted at the M06/6-31G (d,p) functional to visualize NLO properties. Various analyses, including frontier molecular orbitals (FMOs), natural bond orbitals (NBOs), transition density matrix (TDM), and density of state (DOS), were conducted to learn more about the NLO response of the aforesaid compounds. The results indicated that the NTOZ compound showed the lowermost band gap (4.764 eV) and uppermost bathochromic shift (307.257 nm) amongst NTOZ, PPOZ, and BMPOZ. Results of global reactivity correspond with FMO outcomes such as NTOZ with a lower band gap, which displayed lower hardness (2.382 eV) and higher softness (0.2099 eV) data. Owing to the unique properties of NTOZ, significant NLO responses such as β_total = 1.3227 D and β_total = 5.47910^–30 esu were investigated, indicating it is an effective NLO material.

芳基和杂芳基取代的恶唑衍生物在农用化学品、药物和非线性光学 (NLO) 中有多种用途。本研究报告了三种新化合物的合成和非线性光学响应 (NLO)，即 2-(萘-2-基) 恶唑 ( NTOZ )、2-(4-苯氧基苯基) 恶唑 ( PPOZ ) 和 2 -(4'-溴-2,2',6,6'-四甲基-[1,1'-联苯]-4-基)恶唑( BMPOZ )，首次采用钯催化的Suzuki偶联法合成。通过使用¹ H 和¹³ C-NMR、FT-IR 和 UV-visible 光谱研究阐明了合成产物的结构。 DFT 研究是在 M06/6-31G (d,p) 函数上进行的，以可视化 NLO 属性。进行了各种分析，包括前沿分子轨道（FMO）、自然键轨道（NBO）、过渡密度矩阵（TDM）和态密度（DOS），以了解有关上述化合物的 NLO 响应的更多信息。结果表明， NTOZ化合物在NTOZ 、 PPOZ和BMPOZ中显示出最低的带隙（4.764 eV）和最高的红移（307.257 nm）。整体反应性的结果与 FMO 结果相对应，例如具有较低带隙的NTOZ ，显示出较低的硬度 (2.382 eV) 和较高的柔软度 (0.2099 eV) 数据。由于NTOZ的独特性质，研究了显着的 NLO 响应，例如β_总= 1.3227 D和β_总= 5.47910 ^–30 esu ，表明它是一种有效的 NLO 材料。