| Abstrakt: |
In the present investigation, we undertake the study of intermolecular interaction in a ternary liquid mixture of toluene, 1,4-dioxane and 1-propanol experimentally as well as theoretically. The ultrasonic velocity (u) and density (ρ) for the ternary liquid mixture of toluene, 1,4-dioxane and 1-propanol have been measured experimentally as a function of composition at temperatures 303, 308, 313, 318 K and 2 MHz frequency. From these data, the various thermo-acoustic and excess thermo-acoustic parameters such as (Ks), (Lf), (Z), (Vm), (Va), (R), (W), (Ra), (n), (KSE), (LfE), (ZE), (VmE) and (VaE) have been estimated using the standard relations. Further, TDDFT (time-dependent density functional theory) was used to study the non-covalent interactions and the structural changes in the ternary liquid mixture of toluene, 1,4-dioxane and 1-propanol in a gas phase. The optimized structure of monomers, (toluene, 1,4-dioxane and 1-propanol), their dimers and complexes (toluene + 1,4-dioxane, 1,4-dioxane + 1-propanol, 1-propanol + toluene, toluene + 1,4-dioxane + 1-propanol) and their calculated interaction energies were used to describe the intermolecular interaction. The presence of non-covalent interactions among the molecules is further supported by FTIR spectra of pure compounds and their ternary mixtures. The shift in the frequencies of the functional group confirms the observation made by DFT and ultrasonic studies. |
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