科研之友
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摘要
To better understand the interactions between cellulose and imidazolium-based ionic liquids (ILs), quantum chemistry calculations have been performed on the systems composed of one cellulose unit with the anion, cation, and the ion pair of 1-butyl-3-methylimidazolium chloride ([bmim] Cl) by the density functional method. The relevant geometries, energies, electronic properties and IR characteristics have been systematically discussed. It is found that H-bond interaction is essential for the systems under consideration. The hydroxyls in cellulose bind to chloride anions strongly through H-bonds, which could be predominant to cellulose dissolution in ILs. Chloride anion prefers to occur between two adjacent hydroxyls in cellulose to form bridging OH ... Cl ... HO hydrogen bonds. In contrast, weak hydrogen bonds exist between the hydrogen atoms on the imidazolium cation and hydroxyl oxygen atoms of cellulose, which are too much weaker than the hydrogen bonds between the cellulose hydroxyls and chloride anions to be detected by the experiments. The phenomena of cellulose dissolution in ILs should be a result of the joint interactions of chloride anions and [bmim](+) cations with hydroxyls in cellulose.
- 出版日期2010-6
- 单位山东大学
