Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

Yoshifumi Nishimura, Daisuke Yokogawa, Stephan Irle

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

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).

Original languageEnglish
Pages (from-to)7-12
Number of pages6
JournalChemical Physics Letters
Volume603
DOIs
Publication statusPublished - 2014 May 30
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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