A Theoretical Study on Terpene‐Based Natural Deep Eutectic Solvent: Relationship between Viscosity and Hydrogen‐Bonding Interactions,Global Challenges

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A Theoretical Study on Terpene‐Based Natural Deep Eutectic Solvent: Relationship between Viscosity and Hydrogen‐Bonding Interactions
Global Challenges ( IF 4.4 ) Pub Date : 2021-01-12 , DOI: 10.1002/gch2.202000103
Chen Fan ₁ , Yang Liu ₁ , Tarik Sebbah ₁ , Xueli Cao ₁

Affiliation

The aim of this work is to shed light on the origins of unique properties by studying the relationship between viscosity and hydrogen‐bonding interactions of terpene‐based natural deep eutectic solvents (NADES). Five systems including camphor/formic acid, menthol/acetic acid, menthol/β‐citronellol, menthol/lactic acid, and thymol/β‐citronellol are prepared (molar ratio 1:1). Their structures and nature of the associated hydrogen bonds are investigated through multiple methods and theories. The viscosity of NADES is consistent with the product of hydrogen‐bond number and lifetime. Through visualization of non‐covalent interactions, terpene‐acid‐based NADES with single sites show the lowest viscosity among the studied systems because of weak and unstable hydrogen bonding. Inversely, multi‐site terpene‐acid‐based NADES possess relatively high viscosity. Owing to the stability of hydrogen bonds in the network, the terpene‐terpene‐based system is in the middle level of viscosity. In‐depth analysis of these hydrogen bonds shows that they can be classified as “weak to medium” and are mainly derived from electrostatic interactions. Moreover, there is an obvious connection between viscosity and hydrogen‐bonding strength (integrated core‐valence bifurcation index) in the networks. The discovery of intrinsic rules between viscosity and hydrogen‐bonding interactions is beneficial for the design of novel low‐viscosity NADES in the future.

中文翻译：

萜烯基天然低共熔溶剂的理论研究：粘度与氢键相互作用之间的关系

这项工作的目的是通过研究萜烯基天然低共熔溶剂 (NADES) 的粘度和氢键相互作用之间的关系，揭示独特性质的起源。制备了樟脑/甲酸、薄荷醇/乙酸、薄荷醇/β-香茅醇、薄荷醇/乳酸、百里香酚/β-香茅醇5种体系（摩尔比1:1）。通过多种方法和理论研究了它们的结构和相关氢键的性质。NADES的粘度与氢键数和寿命的乘积一致。通过非共价相互作用的可视化，由于氢键较弱且不稳定，具有单位点的萜烯酸基 NADES 在所研究的系统中显示出最低的粘度。相反，基于多位点萜烯酸的 NADES 具有相对较高的粘度。由于网络中氢键的稳定性，萜烯-萜烯基体系处于中等粘度水平。对这些氢键的深入分析表明，它们可以归类为“弱到中”，并且主要源自静电相互作用。此外，网络中的粘度和氢键强度（综合核价分叉指数）之间存在明显的联系。粘度和氢键相互作用之间内在规则的发现有利于未来新型低粘度NADES的设计。

更新日期：2021-03-05

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