期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 304, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molliq.2020.112720
关键词
DFT; Ionic liquids; Water cluster; Hydrogen bond; Amino acid
资金
- DST-SERB, New Delhi, India [EEQ/2016/000331]
Effect of water confinement on the structural properties, energetics, and spectral signatures of amino acid-based ionic liquids (AAILs) is a subject of scientific importance. We have confined AAILs using the water molecules in the form of clusters with size varying from n = 1 to 10. Hydrogen bonds characterize the orientation of water clusters on AAILs. Water molecules predominantly interact via strong electrostatic O-H center dot center dot center dot X (N, O) interactions with anions and form comparatively weaker C-H center dot center dot center dot O bonds with cations. A minimum of n = 3 water molecules is needed to initiate the dilution of AAIL, irrespective of the anion species. The increase in the water molecules beyond n = 3 occupies the interstitial space between anion and cation, weakening the anion-cation interactions. The sequential addition of water molecules in the system shows the cooperative interaction between cationanion, anion-water, cation-water, and water-water units. However, until n = 3, anion-water interaction is predominant, beyond which water-water interaction gains strength progressively. Aliphatic AAILs exhibit stronger hydrogen bonding interaction than aromatic ILs. (C) 2020 Elsevier B.V. All rights reserved.
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