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.
The isomerization processes of acetone and butanone molecules were studied by B3 LYP 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.
作者
杨雪
张跃
邓鹏
YANG Xue;ZHANG Yue;DENG Peng(College of Sciences,Jilin Institute of Chemical Technology,Jilin City 132013)
出处
《吉林化工学院学报》
CAS
2018年第7期100-105,共6页
Journal of Jilin Institute of Chemical Technology
基金
国家自然科学基金(11447194)
吉林化工学院重大科技项目(2016017)
吉林化工学院科技项目(2016051
2018017)
关键词
丙酮
丁酮
分子
异构化
acetone
butanone
molecule
isomerization
