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Chemical Sciences Division
Yang, X.; Yan, B.; Xu, H. F.; Zhu, R. H.; Zhang, M. X.; Ding, D. J.|
Analysis of Potential Energy Surface for Butanone Isomerization
Chin. J. Chem. Phys.
519 - 525
C2H5COCH3 → Products
no rate data available
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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