Theoretical studies on the reactions of the simplest Criegee intermediate CH 2 OO with CH 3 CHO

Wenmei Wei,Xue Yang,Renhui Zheng,Yide Qin,Yunkai Wu,Fan Yang

Computational and Theoretical Chemistry（2015）

引用 14|浏览8

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摘要

•Five pathways to produce different products have been studied for the reactions of CH2OO with CH3CHO theoretically.•The results show that the feasible reaction channels are Pathways A, B or C.•This study can explain the formation mechanism of the experimental products.

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关键词

Criegee intermediate,Acetaldehyde,Theoretical study,Potential energy surface,Reaction mechanism

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