阳离子性质对 DES 结构有何影响？

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-07 DOI:10.1016/j.cplett.2024.141731

Valentina Migliorati, Paola D’Angelo

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引用次数: 0

摘要

通过分子动力学模拟研究了三种深共晶溶剂（DES）的结构特性，即尿素和氯化胆碱（Ch）的 1:2 混合物，以及两种含有不同阳离子代替胆碱的类似 DES，即苄基（2-羟乙基）二甲基铵（BeH）和苄基三甲基铵（Be）。研究发现，有机阳离子上是否存在羟基以及苄基等笨重取代基会对 DES 氢键网络产生强烈影响，从而导致系统中存在的所有物种出现不同的三维排列。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

How does the cation nature affect the DES structure?

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How does the cation nature affect the DES structure?

The structural properties of three deep eutectic solvents (DESs), namely a 1:2 mixture of urea and choline (Ch) chloride and two analogous DESs containing different cations in place of choline, namely benzyl(2-hydroxyethyl)dimethylammonium (BeH) and benzyltrimethylammonium (Be), were studied by means of Molecular Dynamics simulations. The presence or not of a hydroxyl group on the organic cation, as well as of a bulky substituent such as the benzyl one, was found to strongly affect the DES hydrogen bond network, giving rise to different three dimensional arrangements of all the species present in the systems.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.