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Pyrolysis of D-Glucose to Acrolein
Chong Shen,Igor Ying Zhang,Gang Fu,Xin Xu*
Author NameAffiliationE-mail
Chong Shen State Key Laboratory for Physical Chemistry of Solid Surfaces;Department of Chemistry,College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005  
Igor Ying Zhang State Key Laboratory for Physical Chemistry of Solid Surfaces;Department of Chemistry,College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005  
Gang Fu State Key Laboratory for Physical Chemistry of Solid Surfaces;Department of Chemistry,College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005  
Xin Xu* State Key Laboratory for Physical Chemistry of Solid Surfaces;Department of Chemistry,College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 xinxu@xmu.edu.cn 
Abstract:
Despite of its great importance, the detailed molecular mechanism for carbohydrate pyrolysis remains poorly understood. We perform a density functional study with a newly developed XYG3 functional on the processes for D-glucose pyrolysis to acrolein. The most feasible reaction pathway starts from an isomerization from D-glucose to D-fructose, which then undergoes a cyclic Grob fragmentation, followed by a concerted electrocyclic dehydration to yield acrolein. This mechanism can account for the known experimental results.
Key words:  D-glucose, Pyrolysis, Acrolein, Reaction mechanism, Density functional theory, XYG3
FundProject:
D-葡萄糖热裂解生成丙烯醛的理论研究
沈翀,张颖,傅钢,徐昕*
摘要:
用新一代密度泛函方法(XYG3)考察了D-葡萄糖热裂解生成丙烯醛的各种可能途径. 该反应最有利的路径为: 葡萄糖首先异构成果糖,然后经周环Grob碎片化及电环化脱水,最终生成丙烯醛. 预测丙烯醛主要源自D-葡萄糖上C4、C5和C6,与13C同位素标记实验相符.
关键词:  D-葡萄糖,热裂解,丙烯醛,反应机理,密度泛函,XYG3
DOI:10.1088/1674-0068/24/03/249-252
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