Molecular interaction studies of hydrogen-bonded N-Methyl-2-Pyrrolidone /Ethanol binary mixtures by dielectric relaxation spectroscopy and their temperature dependence

• Published in: Physica. B, Condensed matter Condensed matter, 2021-10, Vol.619, p.413231, Article 413231
• Main Authors: Manjula, V., Prasad, T. Vamshi, Raju, K.C. James, Vishwam, T.
• Format: Article
• Language: English
• Subjects: Binary mixtures; Carbonyls; Chemicals; Complex permittivity; Computational chemistry; Continuum modeling; DFT calculations; Dielectric properties; Dielectric relaxation; Dipole moments; Ethanol; Frequency ranges; Helmholtz energy; HOMO-LUMO; Hydrogen; Hydrogen bonding; Hydrogen bonds; Hydroxyl groups; Integral equations; Microwave frequencies; Molar volume; Molecular interactions; Molecular orbitals; Permittivity; Refractivity; Relaxation time; Solvation; Temperature; Temperature dependence
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2021.413231

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 (VmE), excess permittivity (εE), excess refractive index (nDE), 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. •Study of molecular interaction between NMP with Ethanol binary mixtures.•Dielectric relaxation studies of binary mixtures at various temperatures.•Excess molar volume is negative indicates presence of H- bonds in the mixtures.•Excess Helmholtz energy confirms the existence of multimers in the solution.•Single point energy calculations, FT-IR, UV-Vis confirms H- bond in the mixtures.