Deep eutectic solvents: A structural point of view on the role of the anion

被引：17

作者：

Migliorati, Valentina ^{[1
]}

D'Angelo, Paola ^{[1
]}

机构：

[1] Univ Roma La Sapienza, Dipartimento Chim, Ple A Moro 5, I-00185 Rome, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 777卷

关键词：

Deep eutectic solvents; Reline; Choline acetate urea; Choline fluoride urea; Choline nitrate urea; MOLECULAR-DYNAMICS; HYDRATION STRUCTURE; CHOLINE CHLORIDE; FORCE-FIELD; IONS; MIXTURES; COORDINATION; COUNTERIONS; SIMULATIONS; TEMPERATURE;

D O I：

10.1016/j.cplett.2021.138702

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural properties of four deep eutectic solvents (DESs), namely a 1:2 mixture of choline chloride and urea, and three analogous DESs containing different anions in place of chloride, namely fluoride, nitrate or acetate, were investigated by using Molecular Dynamics. The order of the DES melting points was found not to correlate with the strength of urea-anion hydrogen bonds. However, the DES low melting points are related to the anion ability to build favourable networks of interactions with both choline and urea, in such a way as to maximize the hydrogen bonds among all the different moieties of the system.

引用

页数：7

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