標題: Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
作者: Nishimura, Yoshifumi
Yokogawa, Daisuke
Irle, Stephan
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 30-五月-2014
摘要: The S(N)1-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). (C) 2014 Elsevier B. V. All rights reserved.
URI: http://dx.doi.org/10.1016/j.cplett.2014.04.014
http://hdl.handle.net/11536/24416
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2014.04.014
期刊: CHEMICAL PHYSICS LETTERS
Volume: 603
Issue: 
起始頁: 7
結束頁: 12
顯示於類別:期刊論文


文件中的檔案:

  1. 000336485400002.pdf