Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?

The viscosity of deep eutectic solvents (DESs) plays an important role in determining how they are used industrially. In order to gain a deeper insight into the parameters which affect the viscosity of ionic DES, a series of systems composed of ammonium salts and two types of representative donors w...

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Autores principales:	Chen Fan, Lijiao Wen, Yuhang Shan, Yuwei Shan, Xueli Cao
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2022
Materias:	Deep eutectic solvent Viscosity Ammonium salt Quantum chemistry Non-bonded interaction Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/60e01ed016e4435f9c594f82c4622dde
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spelling	oai:doaj.org-article:60e01ed016e4435f9c594f82c4622dde2021-11-06T04:24:43ZWhy do ammonium salt/phenol-based deep eutectic solvents show low viscosity?1878-535210.1016/j.arabjc.2021.103512https://doaj.org/article/60e01ed016e4435f9c594f82c4622dde2022-01-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S187853522100527Xhttps://doaj.org/toc/1878-5352The viscosity of deep eutectic solvents (DESs) plays an important role in determining how they are used industrially. In order to gain a deeper insight into the parameters which affect the viscosity of ionic DES, a series of systems composed of ammonium salts and two types of representative donors were prepared and characterized. They were investigated by quantum-chemistry calculations and molecular dynamics simulations. The viscosity of phenol/4-methylphenol-based system is much lower than that of glycolic acid-based system. Moreover, DESs containing glycolic acid exhibit higher activation energy values compared with DESs containing phenolics. It was found the existence of a strong charge transfer complex between glycolic acid and ammonium salt, thus suggesting its vital role in the fluidity difference of studied mixtures. The hydrogen bonds of glycolic acid-based system are partially covalent and partially electrostatic, manifested via atoms in molecules (AIM) analysis. Additionally, Cl−⋯HOphenolic hydroxyl is expected to be less covalent than Cl−⋯HOcarboxyl, which is also identified by lower delocalization index in the AIM basin. The interaction network stability of glycolic acid-based DES is more robust than that of phenolics-based one due to the strong covalency of hydrogen bond. This is the main reason that ammonium salt/phenol-based DESs show low viscosity. This work gives new perspectives on more rational design of novel DES with low viscosity.Chen FanLijiao WenYuhang ShanYuwei ShanXueli CaoElsevierarticleDeep eutectic solventViscosityAmmonium saltQuantum chemistryNon-bonded interactionChemistryQD1-999ENArabian Journal of Chemistry, Vol 15, Iss 1, Pp 103512- (2022)
institution	DOAJ
collection	DOAJ
language	EN
topic	Deep eutectic solvent Viscosity Ammonium salt Quantum chemistry Non-bonded interaction Chemistry QD1-999
spellingShingle	Deep eutectic solvent Viscosity Ammonium salt Quantum chemistry Non-bonded interaction Chemistry QD1-999 Chen Fan Lijiao Wen Yuhang Shan Yuwei Shan Xueli Cao Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
description	The viscosity of deep eutectic solvents (DESs) plays an important role in determining how they are used industrially. In order to gain a deeper insight into the parameters which affect the viscosity of ionic DES, a series of systems composed of ammonium salts and two types of representative donors were prepared and characterized. They were investigated by quantum-chemistry calculations and molecular dynamics simulations. The viscosity of phenol/4-methylphenol-based system is much lower than that of glycolic acid-based system. Moreover, DESs containing glycolic acid exhibit higher activation energy values compared with DESs containing phenolics. It was found the existence of a strong charge transfer complex between glycolic acid and ammonium salt, thus suggesting its vital role in the fluidity difference of studied mixtures. The hydrogen bonds of glycolic acid-based system are partially covalent and partially electrostatic, manifested via atoms in molecules (AIM) analysis. Additionally, Cl−⋯HOphenolic hydroxyl is expected to be less covalent than Cl−⋯HOcarboxyl, which is also identified by lower delocalization index in the AIM basin. The interaction network stability of glycolic acid-based DES is more robust than that of phenolics-based one due to the strong covalency of hydrogen bond. This is the main reason that ammonium salt/phenol-based DESs show low viscosity. This work gives new perspectives on more rational design of novel DES with low viscosity.
format	article
author	Chen Fan Lijiao Wen Yuhang Shan Yuwei Shan Xueli Cao
author_facet	Chen Fan Lijiao Wen Yuhang Shan Yuwei Shan Xueli Cao
author_sort	Chen Fan
title	Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
title_short	Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
title_full	Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
title_fullStr	Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
title_full_unstemmed	Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
title_sort	why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
publisher	Elsevier
publishDate	2022
url	https://doaj.org/article/60e01ed016e4435f9c594f82c4622dde
work_keys_str_mv	AT chenfan whydoammoniumsaltphenolbaseddeepeutecticsolventsshowlowviscosity AT lijiaowen whydoammoniumsaltphenolbaseddeepeutecticsolventsshowlowviscosity AT yuhangshan whydoammoniumsaltphenolbaseddeepeutecticsolventsshowlowviscosity AT yuweishan whydoammoniumsaltphenolbaseddeepeutecticsolventsshowlowviscosity AT xuelicao whydoammoniumsaltphenolbaseddeepeutecticsolventsshowlowviscosity
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Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?

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