中文摘要：

对苯乙酮烯醇式互换异构反应机理进行了理论研究,并首次提出苯乙酮/聚乙烯复合材料中的苯乙酮的烯醇式互换异构反应是抑制聚乙烯中电树枝引发和生长的重要因素.在B3LYP/6-311＋G（d,p）水平下优化了苯乙酮和类聚乙烯苯乙酮模型化合物烯醇式互换异构反应的反应物、过渡态和生成物的几何构型,并进行了简谐振动频率分析.在相同的理论计算水平下,利用内禀反应坐标理论计算了反应的最小能量路径.研究结果表明,苯乙酮和类聚乙烯苯乙酮模型化合物由酮式转换成醇式的反应能垒均低于聚乙烯碳碳键的平均键能.

英文摘要：

In this paper,theoretical investigations are completed on reaction mechanism of acetophenone keto-enol form tautomerism.It is firstly proposed that acetophenone keto-enol form tautomerism reaction is one of the important factors for inhibiting initiation and propagation of polyethylene electrical tree.Geometries of the reactants,transition states,and products of acetophenone and homologous polyethylene acetophenone model compound are optimized at the B3LYP/6-311＋G（d,p） level,the harmonic vibration frequencies of the equilibrium geometries are calculated at the same level.The minimum energy path（MEP） is obtained by the intrinsic reaction coordinate（IRC） theory at the same level.The result shows that,all of the potential energies of acetophenone and homologous polyethylene acetophenone model compound from keto form to enol are smaller than the average C—C bond energy of polyethylene.