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Analysis of Potential Energy Surface for Butanone Isomerization
Xue Yang1,2, Bing Yan1, Hai-feng Xu1, Rui-han Zhu1, Mei-xia Zhang1, Da-jun Ding*1
1.Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;2.College of Science, Jilin Institute of Chemical Technology, Jilin 132022, China
Abstract:
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 isomer-ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies of transition states and the number of high-energy barriers we infer that the reaction pathway butanone→1-buten-2-ol→2-buten-2-ol is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.
Key words:  Butanone, Isomerization, Density function theory, Potential energy surface, Vertical ionization energy
FundProject:
丁酮异构化的势能面分析
杨雪1,2, 闫冰1, 徐海峰1, 朱瑞晗1, 张美霞1, 丁大军*1
1.吉林大学原子与分子物理研究所,长春130012;2.吉林化工学院理学院,吉林132022
摘要:
用密度泛函理论计算研究了丁酮异构化的势能面. 通过IRC方法确定了丁酮异构化的6个主要反应路径,相应的产物分别为1-丁烯-2-醇、2-丁烯-2-醇、丁醛或1-丁烯-1-醇、丙烯基甲醚、甲基烯丙基醚和乙烯基乙醚. 其中3个路径经过环氧丁烷,表明环氧丁烷是丁酮异构化过程中重要的中间产物. 计算得到的反应物和产物的垂直电离能与现有的实验值吻合得很好. 通过过渡态的相对能量和高能垒的数目比较,认为最可行的丁酮异构化反应路径是丁酮→1-丁烯-2-醇→2-丁烯-2-醇.
关键词:  丁酮,异构化,密度泛函理论,势能面,垂直电离能
DOI:10.1063/1674-0068/26/05/519-525
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