Big data for a deep problem: Understanding the formation of NADES through comprehensive chemical analysis and RDKit
Big data for a deep problem: Understanding the formation of NADES through comprehensive chemical analysis and RDKit
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大数据解决深层问题：通过综合化学分析和 RDKit 了解 NADES 的形成
DOI：
10.1016/j.molliq.2023.122891
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发表时间：
2023
影响因子：
6
通讯作者：
Garcia, Carlos D.
中科院分区：
文献类型：
--
作者：
Ayres, Lucas B.;Weavil, Grayson;Alhoubani, Mays;Guinati, Barbara G.S.;Garcia, Carlos D.
这份手稿提供了一个深入的自然深共晶溶剂（NADES）的分析报告，在过去的十年中，从一个庞大的数据库包含1334 NADES配方。从这一分析中产生的关键见解强调了氯化胆碱作为主要氢键受体的关键作用，以及对氢键供体有利的谨慎平衡的必要性。此外，分析强调了小分子（聚合物）在NADES成功形成中的关键作用。本文强调了NADES组分的仔细选择和相容性，以及与水的掺入有关的潜在并发症，因为水可能会破坏这些共晶混合物的氢键网络的稳定性。本研究为研究人员提供了导航NADES设计和应用的复杂景观的指南，承认了这个有前途的领域仍然存在的挑战和机遇。
This manuscript offers an in-depth analysis of Natural Deep Eutectic Solvents (NADES) reported over the past decade, derived from an expansive database encompassing 1334 NADES formulations. Key insights generated from this analysis underline the critical role of choline chloride as the predominant hydrogen bond acceptor, and the need for a careful balance in favor of hydrogen bond donors. Furthermore, the analysis underscores the pivotal role played by small molecules (over polymers) in the successful formation of NADES. Considerations around the careful selection and compatibility of NADES components are emphasized, as well as potential complications associated with the incorporation of water, which could potentially destabilize the hydrogen bond network of these eutectic mixtures. This study serves as a guide for researchers to navigate the complex landscape of NADES design and application, acknowledging the remaining challenges and opportunities in this promising field.