Thermo physical, spectroscopic and computational investigation of binary liquid mixtures at various temperatures and correlation with the Jouyban–Acree model (allyl alcohol, ethanoic acid, propanoic acid, and butanoic acid).
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| Title: | Thermo physical, spectroscopic and computational investigation of binary liquid mixtures at various temperatures and correlation with the Jouyban–Acree model (allyl alcohol, ethanoic acid, propanoic acid, and butanoic acid). |
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| Authors: | Narasimha Rao, K.1 (AUTHOR), Paul Douglas, S.1 (AUTHOR) pauldouglas12@gmail.com, Ramanjaneyulu, E.2,3 (AUTHOR), Ravikumar, S.4 (AUTHOR), Karthik, R.4 (AUTHOR) |
| Source: | Physics & Chemistry of Liquids. May2025, Vol. 63 Issue 3, p305-324. 20p. |
| Subjects: | Acetic acid, Propionic acid, Liquid mixtures, Binary mixtures, Density functional theory |
| Abstract: | The intermolecular interactions between allyl alcohol + short carboxylic acids (ethanoic acid, propanoic acid, and butanoic acid) binary liquid systems were studied both at the macro- and microscopic levels using a combined experimental and computational methodology. Thermo-physical properties of allyl alcohol and short carboxylic acids binary mixtures are studied at ambient atmospheric pressure over the entire composition range and at T= (303.15 K − 313.15 K). In the present study, the calculated excess/deviation properties are discussed in terms of molecular interactions of binary mixtures. The existence of the hydrogen bonding in the binary mixtures of allyl alcohol + short carboxylic acids were further confirmed by high level theoretical calculation, namely, the density functional theory (DFT-B3LYP) of 6–311++G (d,p) basis set was used to study the geometries, bond characteristics, interaction energies and of the hydrogen bonded complexes in gas phase were investigated via quantum chemical calculations [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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| Abstract: | The intermolecular interactions between allyl alcohol + short carboxylic acids (ethanoic acid, propanoic acid, and butanoic acid) binary liquid systems were studied both at the macro- and microscopic levels using a combined experimental and computational methodology. Thermo-physical properties of allyl alcohol and short carboxylic acids binary mixtures are studied at ambient atmospheric pressure over the entire composition range and at T= (303.15 K − 313.15 K). In the present study, the calculated excess/deviation properties are discussed in terms of molecular interactions of binary mixtures. The existence of the hydrogen bonding in the binary mixtures of allyl alcohol + short carboxylic acids were further confirmed by high level theoretical calculation, namely, the density functional theory (DFT-B3LYP) of 6–311++G (d,p) basis set was used to study the geometries, bond characteristics, interaction energies and of the hydrogen bonded complexes in gas phase were investigated via quantum chemical calculations [ABSTRACT FROM AUTHOR] |
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| ISSN: | 00319104 |
| DOI: | 10.1080/00319104.2024.2405940 |
