Thermodynamic and computational study of non-electrolyte solutions: Insights into molecular interactions

초록

The binary mixture with monoethanolamine (MEA) as the predominant component and isomeric cresols as the non-common components were selected for the measurement of densities (rho) and speed of sound (u) over the complete composition range at different temperatures (303.15 to 318.15) K. The findings of this study were utilized to assess critical parameters such as excess properties of excess molar volume (V-m(E)), excess isentropic compressibility (K-S(E)), excess functions for intermolecular free length (L-f(E) ) and excess specific acoustic impedance (Z(E)). To discover learn more about the molecular interactions and structural consequences in these combinations, the partial characteristics were also calculated. The computed V-m(E) results were interpreted utilizing the PrigogineFlory-Patterson theory, and the excess functions were investigated using the Redlich-Kister polynomial equation. The results were addressed in terms of intermolecular interactions among the component molecules. The experimental sound speed u in the analyzed mixes was compared to several theoretical models to determine the prediction power of pure component attributes. The high-level quantum chemical computations using Density Functional Theory (DFT-B3/LYP) with the 6/311G** (d,p) basis set were carried out to look at hydrogen-bonded complexes, bonding properties, interaction energies, and molecular geometries in the organic solvent phase.

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