Hydrogen bonds in aqueous choline chloride solutions by DFT calculations and X-ray scattering
文献类型：期刊论文
| 作者 | Chai, Keke1,4; Lu, Xingmei2,3; Zhou, Yongquan1,2; Liu, Hongyan1; Wang, Guangguo1,4; Jing, Zhuanfang1,4; Zhu, Fayan1; Han, Li1 |
| 刊名 | Journal of Molecular Liquids
 |
| 出版日期 | 2022-09-15 |
| 卷号 | 362 |
| ISSN号 | 1677322 |
| 关键词 | Carbon - Chlorine compounds - Design for testability - Distribution functions - Hydrogen bonds - Mixtures - Physicochemical properties - X ray scattering |
| DOI | 10.1016/j.molliq.2022.119742 |
| 英文摘要 | Choline chloride (ChCl) is a common hydrogen bond acceptor (HBA) for deep eutectic solvents (DESs), and the hydrogen bonds between ChCl and H2O impact the physicochemical properties of DES-water mixtures. In the present work, the hydrogen bonds in aqueous ChCl solutions were investigated combining with Raman spectroscopy, density functional theory (DFT) calculations, X-ray scattering and empirical potential structure refinement (EPSR). The Ch+ in aqueous ChCl solutions mainly exists as the gauche conformation. The aqueous ChCl solutions were found to be stabilized by both classical hydrogen bonds (O-HY, Y = Cl, OW) and carbon-hydrogen bonds (C-HY, Y = OW) between the components. The orientation of the hydrogen bonds is close to linear (鈭?80掳), while the orientation of the carbon-hydrogen bonds is relatively weak (150掳鈭?76掳). The existence of carbon-hydrogen bonds elucidates the high coordination of quaternary ammonium group with H2O. Carbon-hydrogen bonds are found in the partial radial distribution functions, the angle distribution functions and the atoms in molecules analysis. Hydrogen bonds and carbon-hydrogen bonds can affect the physicochemical properties of aqueous ChCl solutions and DES-H2O mixtures. This fundamental understanding of the aqueous ChCl solutions will enable future developments in functional design and application of choline-based DESs. 漏 2022 Elsevier B.V. |
| 学科主题 | Density Functional Theory |
| 项目编号 | This work was financially supported by the Green Process Manufacturing Innovation Research Institute Joint Fund (NO. ISGM2020C12), the NSFC (No.201973106), and the Instrument Function Development and Technology Innovation Project of CAS (2023 g104). |
| 出版者 | Elsevier B.V. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61299]  |
| 作者单位 | 1.Key Laboratory of Comprehensive and Highly Efficient Utilization of Salt Lake Resources, Key Laboratory of Salt Lake Resources Chemistry of Qinghai Province, Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Qinghai, Xining; 810008, China 2.Innovation Academy for Green Manufacture, Chinese Academy of Sciences, Beijing; 100190, China 3.Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 4.University of Chinese Academy of Sciences, Beijing; 100049, China |
| 推荐引用方式 GB/T 7714 | Chai, Keke,Lu, Xingmei,Zhou, Yongquan,et al. Hydrogen bonds in aqueous choline chloride solutions by DFT calculations and X-ray scattering[J]. Journal of Molecular Liquids,2022,362. |
| APA | Chai, Keke.,Lu, Xingmei.,Zhou, Yongquan.,Liu, Hongyan.,Wang, Guangguo.,...&Han, Li.(2022).Hydrogen bonds in aqueous choline chloride solutions by DFT calculations and X-ray scattering.Journal of Molecular Liquids,362. |
| MLA | Chai, Keke,et al."Hydrogen bonds in aqueous choline chloride solutions by DFT calculations and X-ray scattering".Journal of Molecular Liquids 362(2022). |
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来源：过程工程研究所
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