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| Theoretical Study on Isomerization Process of Simple Ketone’s Molecules |
| YANG Xue,ZHANG Yue,DENG Peng
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Abstract The isomerization processes of acetone and butanone molecules were studied by B3LYP and QCISD (T), and the reasonable reaction channels were obtained. The possible intermediates and products were analyzed, and the mechanism of isomerization reaction of simple ketone molecules was summarized. The information obtained is helpful to analyze the experimental results and provide theoretical basis and reference for further research.
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Published: 25 July 2018
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