Study of dissolution of cellulose in ionic liquids by computer modeling

被引：0
|
作者：
N. P. Novoselov
E. S. Sashina
V. E. Petrenko
M. Zaborsky
机构：
[1] St. Petersburg State University of Technology and Design,Institute of Chemistry of Solutions
[2] Russian Academy of Sciences,undefined
[3] Polytechnical University,undefined
来源：
Fibre Chemistry | 2007年 / 39卷
关键词：
Cellulose; Ionic Liquid; Cellobiose; NMMO; Solvate Complex;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：153 / 158
页数：5
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