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A Theoretical Study of Pyrolysis Mechanisms of Pyrrole

โœ Scribed by Zhai, Lei; Zhou, Xuefeng; Liu, Ruifeng

Book ID
126864845
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
90 KB
Volume
103
Category
Article
ISSN
1089-5639

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The mechanism and kinetics for the decomposition of โค-hydroxypropaldehyde, primary and secondary โค-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