Study of dissolution of cellulose in ionic liquids by computer modeling

被引：50
|
作者：
Novoselov, N. P. [1 ]
Sashina, E. S.
Petrenko, V. E.
Zaborsky, M.
机构：
[1] St Petersburg State Univ Technol & Design, St Petersburg 191186, Russia
[2] Russian Acad Sci, Inst Chem Solut, Ivanovo, Russia
[3] Polytech Univ, Lodz, Poland
来源：
FIBRE CHEMISTRY | 2007年 / 39卷 / 02期
关键词：
D O I：
10.1007/s10692-007-0030-y
中图分类号：
O6 [化学];
学科分类号：
0703 ;
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.
引用
收藏
页码：153 / 158
页数：6
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