The nonionic Type V deep eutectic solvent (DESs) thymol + menthol is experimentally and computationally studied aiming to clarify the relation between its liquid phase structure and its thermodynamic nonideality. 1H NMR, Raman, and X-ray scattering analysis of the thymol + menthol system, supported by molecular dynamics simulations, show complex intermolecular interactions dominated by sterically hindered H-bonded clusters. For temperatures greater than or equal to room temperature, a quasi-linear evolution of the eutectic system properties between the pure compounds is observed, suggesting the absence of a magic stoichiometric composition in the eutectic solvent. However, temperature dependent Raman spectroscopy indicates a notable increase in thymol–menthol H-bonding as temperatures approach the eutectic point. This study shows that nonionic Type V DESs present an important temperature-dependent nonideality originating from the change in the intermolecular H-bonding with temperature. These findings have significant implications for the design and growing application of Type V DESs.

Non-Ideality in Thymol + Menthol Type V Deep Eutectic Solvents / Schaeffer, Nicolas; Abranches, Dinis O.; Silva, Liliana P.; Martins, Mónia A. R.; Carvalho, Pedro J.; Russina, Olga; Triolo, Alessandro; Paccou, Laurent; Guinet, Yannick; Hedoux, Alain; Coutinho, and João A. P.. - In: ACS SUSTAINABLE CHEMISTRY & ENGINEERING. - ISSN 2168-0485. - 5:9(2021), pp. 2203-2211. [10.1021/acssuschemeng.0c07874]

Non-Ideality in Thymol + Menthol Type V Deep Eutectic Solvents

Olga Russina
Conceptualization
;
2021

Abstract

The nonionic Type V deep eutectic solvent (DESs) thymol + menthol is experimentally and computationally studied aiming to clarify the relation between its liquid phase structure and its thermodynamic nonideality. 1H NMR, Raman, and X-ray scattering analysis of the thymol + menthol system, supported by molecular dynamics simulations, show complex intermolecular interactions dominated by sterically hindered H-bonded clusters. For temperatures greater than or equal to room temperature, a quasi-linear evolution of the eutectic system properties between the pure compounds is observed, suggesting the absence of a magic stoichiometric composition in the eutectic solvent. However, temperature dependent Raman spectroscopy indicates a notable increase in thymol–menthol H-bonding as temperatures approach the eutectic point. This study shows that nonionic Type V DESs present an important temperature-dependent nonideality originating from the change in the intermolecular H-bonding with temperature. These findings have significant implications for the design and growing application of Type V DESs.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1579790
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