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

被引：73
作者：
Migliorati V. [1 ]
Sessa F. [1 ]
D'Angelo P. [1 ]
机构：
[1] Dipartimento di Chimica, Università di Roma “La Sapienza”, P. le A. Moro 5, Roma
来源：
Chemical Physics Letters: X | 2019年 / 2卷
关键词：
Butyltrimethylammonium chloride; Choline chloride; Deep eutectic solvents; Liquid structure; Molecular dynamics simulations; Reline; Urea;
D O I：
10.1016/j.cpletx.2018.100001
中图分类号：
学科分类号：
摘要：
The structural properties of two different deep eutectic solvents (DESs), namely a 1:2 mixture of choline chloride and urea and a 1:2 mixture of butyltrimethylammonium chloride and urea, have been investigated by means of Molecular Dynamics simulations. The presence or not of a hydroxyl group on the organic cation has been found to strongly affect the DES hydrogen bond network, giving rise to a different three dimensional arrangement of all the species present in the mixtures. These findings can have important implications in the future development of DESs for specific applications. © 2018 The Author(s)
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