Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

Yoshifumi Nishimura, Daisuke Yokogawa, Stephan Irle

研究成果: Article査読

22 被引用数 (Scopus)

抄録

The SN1-type hydrolysis reaction of cellobiose in ionic liquids (ILs) was theoretically investigated. First principles and ab initio quantum chemical methods were used in conjunction with the 'reference interaction site model self-consistent field with spatial electron density distribution' (RISM-SCF-SEDD) method. Reaction mechanism pathways are discussed and compared to calculations in gas phase and in aqueous solution. Analysis of solvation effects indicates strong interaction between hydrogen atoms of glucose hydroxyl groups and the anions in ILs, contributing to large stabilization of the reaction product. The calculated activation energy in ILs (24.5 kcal/mol) agrees quantitatively with the experimental value (26.5 kcal/mol).

本文言語English
ページ(範囲)7-12
ページ数6
ジャーナルChemical Physics Letters
603
DOI
出版ステータスPublished - 2014 5 30
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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