Molecular interactions between 2-methyltetrahydrofuran and alcohols: A combination of thermodynamic, spectroscopic and quantum chemistry studies

Abstract

New data of density (ρ), viscosity (η), and speed of sound (u) have been determined at T = (288.15–303.15 K) and p = 93.2 kPa for the binary mixture of {2-methyltetrahydrofuran + ethanol, or + 1-propanol, or + 1-butanol, or + 1-pentanol} over the entire composition range. These results were used to calculate the excess molar volume (VmE), isentropic compressibility deviation (Δκs), viscosity deviation (Δη), and Gibbs excess activation energy (ΔG*E), which were correlated by a Redlich-Kister polynomial. For all systems studied, the values ​​of the deviation properties were negative, which probably indicates a predominance of structural and chemical effects over physical effects. Five viscosity models were employed to fit the viscosity data. The VmE data were also correlated by the Prigogine-Flory-Patterson Theory (PFP Theory) and the Peng-Robinson-Stryjek-Vera Equation of State (PRSV EOS). Furthermore, a Fourier Transform Infrared (FT-IR) spectroscopy study was performed to explain the hydrogen bonding interactions. Lastly, theoretical calculations using Density Functional Theory (DFT) at B3LYP-GD3(BJ)/6–311++G(3df,2p) level of theory were performed to understand the inter-interactions between the compounds present in the mixtures. The FT-IR and computational results were in good agreement with the experimental data.