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Theoretical investigation on pyrolysis mechanism of glycerol

✍ Scribed by Zhongfeng Geng; Minhua Zhang; Yingzhe Yu


Book ID
113633099
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
667 KB
Volume
93
Category
Article
ISSN
0016-2361

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The mechanism and kinetics for the decomposition of ␀-hydroxypropaldehyde, primary and secondary ␀-hydroxyketones, were studied by using ab initio RHFr6-31G and RHFr6-31G\* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol y1 at the MP2rrRHFr6-31