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Author(s):   Yang, X.; Yan, B.; Xu, H. F.; Zhu, R. H.; Zhang, M. X.; Ding, D. J.
Title:   Analysis of Potential Energy Surface for Butanone Isomerization
Journal:   Chin. J. Chem. Phys.
Volume:   26
Page(s):   519 - 525
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013YAN/YAN519-525

Reaction:   C2H5COCH3 → Products
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-1-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomerization. No rate constants have been calculated.

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