Molecular interactions in the betaine monohydrate-polyol deep eutectic solvents: Experimental and computational studies

摘要: Abstract DES (deep eutectic solvents) are a new class of ionic liquids that have excellent properties. The strength interaction between molecules in the affects their properties and applications. In this work, molecular interactions components betaine monohydrate salt polyol (glycerol or/and propylene glycol) mixtures was studied by experimental computational studies. melting point fusion enthalpy were measured using STA (Simultaneous Thermal Analyzer). nature intermolecular observed FT-IR NMR spectroscopy. dynamics simulation used to determine number H-bonds, percent occupancy, radial distribution functions mixtures. is following order: monohydrate-glycerol-propylene glycol > betaine monohydrate-glycerol > betaine monohydrate-propylene glycol, where latter mixture with lowest stability, extent hydrogen bonding component molecules. presence intra-molecular interactions, inter-molecular molecule polyol, also H 2 O