Glucose solvation by the ionic liquid 1,3-dimethylimidazolium chloride: a simulation study.
作者： T. G. A. Youngs , C. Hardacre , J. D. Holbrey
DOI: 10.1021/JP076728K
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摘要: Simulations of β-glucose in the ionic liquid 1,3-dimethylimidazolium chloride have been performed order to examine solvation environment carbohydrate. Both single molecule and 1:5 glucose:ionic (16.7 wt %) solutions are studied, hydrogen bonding between sugar solvent is examined. The primary shell around perimeter glucose ring consists predominantly anions which bond hydroxyl groups. A small presence cation also found, with association occurring through weakly acidic at 2-position imidazolium interacting oxygen atoms secondary hydroxyls. An average coordination number 4 found for both high concentration simulations, despite reduced chloride:glucose ratio latter case. In relation cation, molecules occupy positions above below plane ring. Importantly...
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