DFT study on thermodynamic properties of liquid mixtures containing cyclohexanol with aniline and chloro-substituted anilines

doi:10.1016/j.cjche.2025.02.035

Abstract

Abstract: Density (ρ) and speed of sound (u) findings on the binary liquid mixtures consisting of cyclohexanol (CH—OH), with aniline (A), ortho-chloroaniline (o-CA), and meta-chloroaniline (m-CA) were gathered at the various temperatures spanning the entire concentration range. 303.15, 308.15,313.15 and 318.15 K at atmospheric pressure. The information measured there was utilized to compute excess molar volume (V_m^E), excess isentropic compressibility (K_S^E), excess of speed of sound (u^E), excess intermolecular free length (L_f^E) and excess acoustic impedance (Z^E). Further, the partial molar volumes (V_m,1^°. V_?,1^°. V_m,2^°.V_?,2^°), partial molar compressibilities (K_m,1^°, K_?,1^°,K_m,2^°, K_?,2^°) and their excess values (V_m,1^E, V_?,1^°E, V_m,2^E,V_?,2^°E), (K_m,1^E, K_?,1^°E, K_m,2^E,K_?,2^°E) were also computed to perceive more information on molecular interaction and structural effects in these mixtures. Applying the theory of Prigogine-Flory-Patterson (PFP) as a framework, the V_m^E data of the current liquid mixtures were examined. The analysis of the experimental data took into consideration the interactions that occur between the individual molecules that make up liquid mixtures. By using density functional theory DFT (B3LYP) of 6-31 ++ G (d,P) to analyze the geometries, bond characteristics, interaction energies, and hydrogen bonded complexes in organic solvent phase, quantum chemical calculations were able to further confirm the hydrogen bonding that predominates between cyclohexanol with aniline and chlorosubstituted anilines.

Key words: Density, Speeds of sound, Partial properties, Excess properties, DFT studies

摘要： Density (ρ) and speed of sound (u) findings on the binary liquid mixtures consisting of cyclohexanol (CH—OH), with aniline (A), ortho-chloroaniline (o-CA), and meta-chloroaniline (m-CA) were gathered at the various temperatures spanning the entire concentration range. 303.15, 308.15,313.15 and 318.15 K at atmospheric pressure. The information measured there was utilized to compute excess molar volume (V_m^E), excess isentropic compressibility (K_S^E), excess of speed of sound (u^E), excess intermolecular free length (L_f^E) and excess acoustic impedance (Z^E). Further, the partial molar volumes (V_m,1^°. V_?,1^°. V_m,2^°.V_?,2^°), partial molar compressibilities (K_m,1^°, K_?,1^°,K_m,2^°, K_?,2^°) and their excess values (V_m,1^E, V_?,1^°E, V_m,2^E,V_?,2^°E), (K_m,1^E, K_?,1^°E, K_m,2^E,K_?,2^°E) were also computed to perceive more information on molecular interaction and structural effects in these mixtures. Applying the theory of Prigogine-Flory-Patterson (PFP) as a framework, the V_m^E data of the current liquid mixtures were examined. The analysis of the experimental data took into consideration the interactions that occur between the individual molecules that make up liquid mixtures. By using density functional theory DFT (B3LYP) of 6-31 ++ G (d,P) to analyze the geometries, bond characteristics, interaction energies, and hydrogen bonded complexes in organic solvent phase, quantum chemical calculations were able to further confirm the hydrogen bonding that predominates between cyclohexanol with aniline and chlorosubstituted anilines.

关键词: Density, Speeds of sound, Partial properties, Excess properties, DFT studies

E A Lohith, S. Ravikumar, K. Keerthi, S. Ponnusamy, Sada Venkateswarlu, K. Siva Kumar, N. V. V. Jyothi. DFT study on thermodynamic properties of liquid mixtures containing cyclohexanol with aniline and chloro-substituted anilines[J]. Chinese Journal of Chemical Engineering, 2025, 85(9): 378-392.

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