摘要
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.
基金
Acknowledgments This work was supported by the National Natural Science Foundation of China （No.I0774126） and the Ministry of Science and Technology （No.2007CB815206 and No.2011CB808505）.
