This paper provides a combination of experimental and theoretical work on the molecular structure and vibrational analysis of 3,5-Dimethyanisole (3,5-DMA). The FT-IR and FT-Raman spectra of the 3,5-DMA compound in the solid phase were observed in the 4000–400 cm⁻¹ and 4000–100 cm⁻¹ ranges, respectively. The structural and spectroscopic data of the molecules in the ground state were analyzed using Density Functional Theory Methods (DFT) employing B3LYP with 6–31 + G (d,p) and cc-pVTZ basis sets. DFT (B3LYP/6–31 + G (d,p) calculations were used to yield energy, optimize structures, harmonic vibrational frequencies, IR intensities, and Raman activities. Related to the theoretical analysis of 3,5-Dimethylanisole based donor-pi-acceptor (D-PI-A) dyes using time-dependent approaches, where the donor is benzene, triphenylamine (TPA) and the electron acceptor is CN, COOH, NO₂. The HOMO-LUMO analysis is used to calculate the energy gap, ionization potential, electron affinity, global hardness, and chemical potential. Charge distribution analysis, Thermodynamic and magnetic properties are some of the characteristics that can be found for the title compound. Furthermore, electronic spectra and Non-Linear Optical (NLO) properties of 3,5-DMA and its dyes are simulated.

本文结合了 3,5-二甲基苯甲醚 (3,5-DMA) 的分子结构和振动分析的实验和理论工作。在 4000-400 cm ^-1和 4000-100 cm ^{-1 处}观察到固相 3,5-DMA 化合物的 FT-IR 和 FT-Raman 光谱范围，分别。使用密度泛函理论方法 (DFT) 分析基态分子的结构和光谱数据，该方法采用 B3LYP 和 6–31 + G (d,p) 和 cc-pVTZ 基组。DFT (B3LYP/6–31 + G (d,p) 计算用于产生能量、优化结构、谐波振动频率、IR 强度和拉曼活动。与基于 3,5-二甲基苯甲醚的供体-pi 的理论分析相关- 受体 (D-PI-A) 染料使用时间依赖性方法，其中供体是苯、三苯胺 (TPA)，电子受体是 CN、COOH、NO ₂. HOMO-LUMO 分析用于计算能隙、电离势、电子亲和力、全局硬度和化学势。电荷分布分析、热力学和磁性是标题化合物的一些特征。此外，模拟了 3,5-DMA 及其染料的电子光谱和非线性光学 (NLO) 特性。