Thermodynamic properties and intermolecular interaction of binary liquid mixtures of isopropanol with diethylenetriamine
•Non-ideal IPA-DETA behavior driven by H-bonding and H-transfer interactions.•The excess properties of IPA-DETA reveal intermolecular interactions.•MD/quantum calculations confirm IPA hydroxyl‑DETA amino H-bond networks.•Low-energy H-transfer between IPA and DETA validated via IR/¹H NMR spectroscopy...
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| Published in | Thermochimica acta Vol. 752; p. 180088 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.10.2025
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0040-6031 |
| DOI | 10.1016/j.tca.2025.180088 |
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| Abstract | •Non-ideal IPA-DETA behavior driven by H-bonding and H-transfer interactions.•The excess properties of IPA-DETA reveal intermolecular interactions.•MD/quantum calculations confirm IPA hydroxyl‑DETA amino H-bond networks.•Low-energy H-transfer between IPA and DETA validated via IR/¹H NMR spectroscopy.
This study investigates the thermophysical properties and molecular interactions in the binary system of isopropanol (IPA) and diethylenetriamine (DETA) over a range of temperatures and compositions. Experimental measurements of density, viscosity, speed of sound, and their derived properties revealed significant non-ideal behavior attributed to intermolecular interactions, particularly hydrogen bonding. Theoretical calculations, including molecular dynamics simulations and quantum chemical analyses, identified the phenomenon of hydrogen transfer between the hydroxyl group of IPA and the amino groups of DETA, with low activation energies facilitating this process. Characterization by 1H NMR and IR spectroscopy further confirmed these interactions, highlighting the role of hydrogen bonding and its impact on the system's macroscopic properties. These findings provide new insights into the interplay of molecular interactions in alcohol-amine binary mixtures and their role in governing CO₂ absorption performance.
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| AbstractList | •Non-ideal IPA-DETA behavior driven by H-bonding and H-transfer interactions.•The excess properties of IPA-DETA reveal intermolecular interactions.•MD/quantum calculations confirm IPA hydroxyl‑DETA amino H-bond networks.•Low-energy H-transfer between IPA and DETA validated via IR/¹H NMR spectroscopy.
This study investigates the thermophysical properties and molecular interactions in the binary system of isopropanol (IPA) and diethylenetriamine (DETA) over a range of temperatures and compositions. Experimental measurements of density, viscosity, speed of sound, and their derived properties revealed significant non-ideal behavior attributed to intermolecular interactions, particularly hydrogen bonding. Theoretical calculations, including molecular dynamics simulations and quantum chemical analyses, identified the phenomenon of hydrogen transfer between the hydroxyl group of IPA and the amino groups of DETA, with low activation energies facilitating this process. Characterization by 1H NMR and IR spectroscopy further confirmed these interactions, highlighting the role of hydrogen bonding and its impact on the system's macroscopic properties. These findings provide new insights into the interplay of molecular interactions in alcohol-amine binary mixtures and their role in governing CO₂ absorption performance.
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| ArticleNumber | 180088 |
| Author | Zhang, Jingxiao Xie, Lin Wang, Yiting Wang, Ye Zhong, Qiang Zhang, Lilei |
| Author_xml | – sequence: 1 givenname: Jingxiao surname: Zhang fullname: Zhang, Jingxiao organization: College of Food and Drug, Luoyang Normal University, Luoyang 471934, China – sequence: 2 givenname: Ye surname: Wang fullname: Wang, Ye organization: College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, China – sequence: 3 givenname: Lin surname: Xie fullname: Xie, Lin organization: College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, China – sequence: 4 givenname: Yiting surname: Wang fullname: Wang, Yiting organization: College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, China – sequence: 5 givenname: Qiang surname: Zhong fullname: Zhong, Qiang organization: College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, China – sequence: 6 givenname: Lilei orcidid: 0000-0003-0798-1991 surname: Zhang fullname: Zhang, Lilei email: zhanglilei@lynu.edu.cn organization: College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, China |
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| SubjectTerms | Diethylenetriamine Hydrogen transfer Intermolecular interaction Isopropanol |
| Title | Thermodynamic properties and intermolecular interaction of binary liquid mixtures of isopropanol with diethylenetriamine |
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