简单酮类分子异构化过程的理论研究

doi:10.16039/j.cnki.cn22-1249.2018.07.023

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摘要通过B3LYP和QCISD(T) 方法分别对丙酮和丁酮分子的异构化反应过程进行了研究，获得了合理的反应通道，分析了可能的中间体和产物，总结了简单酮类分子的异构化反应机制。获得的信息有助于分析实验结果，为进一步开展相关的研究提供理论依据和参考。

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	杨雪
	张跃
	邓鹏

关键词: 丙酮丁酮分子异构化

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.

Key words: acetone butanone molecule isomerization

出版日期: 2018-07-25 发布日期: 2018-07-25 整期出版日期: 2018-07-25

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引用本文:

杨雪, 张跃, 邓鹏. 简单酮类分子异构化过程的理论研究[J]. 吉林化工学院学报, 2018, 35(7): 100-105.
YANG Xue, ZHANG Yue, DENG Peng. Theoretical Study on Isomerization Process of Simple Ketone’s Molecules. Journal of Jilin Institute of Chemical Technology, 2018, 35(7): 100-105.

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https://xuebao.jlict.edu.cn/CN/10.16039/j.cnki.cn22-1249.2018.07.023 或 https://xuebao.jlict.edu.cn/CN/Y2018/V35/I7/100

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