Study of dissolution of cellulose in ionic liquids by computer modeling
Computer modeling of the geometry and electronic structure of the solvent and its complexes with water and cellobiose allowed: explaining the decrease in the dissolving power of an ionic liquid in the presence of water using data on the electronic structure of the molecules; determining the overall mechanism of solvation of cellulose by ionic liquids and other organic solvents; calculating the change in the energy information of a solvate complex of the elementary cellulose unit with 1-butyl-3-methylimidazolium chloride, which was-20.64 kcal/mole.
KeywordsCellulose Ionic Liquid Cellobiose NMMO Solvate Complex
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