Complex permittivity of the binary mixtures of N-Methyl-2-Pyrrolidone (NMP) with Ethanol (ETH) has been studied in the microwave frequency range at various temperatures. The binary liquid system NMP-ETH is selected to interpret the effect of carbonyl (-CO) group of NMP and hydroxyl group (-OH) of ETH on the volumetric, thermal and dielectric properties. The dipole moment (μ) and relaxation time (τ) is evaluated from Higasi's method and Havriliak-Negami equation. The excess molar volume (V_m^E), excess permittivity (ε^E), excess refractive index (n_D^E), excess inverse relaxation time (1/τ)^E are fitted with the Redlich-Kister equation. The results obtained from Polarizable Continuum Model (PCM) and Integral Equation Formalism Polarizable Continuum Model (IEFPCM) solvation theories using DFT methods are correlated with the experimentally determined parameters. The molecular association and chemical stability of the system is interpreted in terms of single-point energy, HOMO-LUMO calculations. The existence of a hydrogen bond within the NMP-ETH system is confirmed from the FT-IR, UV–Vis's spectra.

N-甲基-2-吡咯烷酮 (NMP) 与乙醇 (ETH) 的二元混合物的复介电常数已在不同温度的微波频率范围内进行了研究。选择二元液体系统 NMP-ETH 来解释 NMP 的羰基 (-CO ) 和 ETH 的羟基 (-OH) 对体积、热和介电性能的影响。偶极矩 (μ) 和弛豫时间 (τ) 由 Higasi 方法和 Havriliak-Negami 方程计算得出。过量摩尔体积 (V _m ^E )、过量介电常数 (ε ^E )、过量折射率 (n _D ^E )、过量逆弛豫时间 (1/τ) ^E符合 Redlich-Kister 方程。使用 DFT 方法从可极化连续介质模型 (PCM) 和积分方程形式化可极化连续介质模型 (IEFPCM) 溶剂化理论获得的结果与实验确定的参数相关。该系统的分子缔合和化学稳定性是根据单点能量、HOMO-LUMO 计算来解释的。NMP-ETH 系统中氢键的存在由 FT-IR、UV-Vis 光谱证实。