Document Detail


The first dehydration and the competing reaction pathways of glucose homogeneously and heterogeneously catalyzed by acids.
MedLine Citation:
PMID:  23340797     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The dehydration mechanisms for glucose in β-pyranose (BP) and in open-chain (OC) forms, catalyzed by acids homogeneously and heterogeneously, were investigated using density functional and two-layer ONIOM calculations. The first dehydration reaction and competing reaction pathways are the main focus of the present study. The energetics of five dehydration and two isomerization pathways were examined for the protonated form of BP in acidic aqueous solutions and the most favorable pathway of these was found to be the dehydration at the anomeric site. No dehydration pathway of OC glucose is favored over its isomerization to BP or to fructose. The relative ease of dehydration over isomerization depends on the selection of the reaction media for the protonated form of BP. These two reaction pathways catalyzed by a surface Brönsted acid site were then examined and the isomerization pathway was found to be more favorable than dehydration at the anomeric site on a surface acid site. These mechanistic insights provide an important guide for the catalyst design/selection of the reaction media for glucose dehydration.
Authors:
Xufeng Lin; Yuanyuan Qu; Yanhong Lv; Yanyan Xi; David Lee Phillips; Chenguang Liu
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-22
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao, P. R. China266555. hatrick2009@upc.edu.cn.
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