摘要
用ＡＭ１方法（采用非限制的Ｈａｒｔｒｅｅ－ＦｏｃｋＵＨＦ计算）研究乙烯与环己－１，３－二烯的热Ｄｉｅｌｓ－Ａｌｄｅｒ反应。结果表明反应是放热的且存在两条竞争的路径；协同反应的活化能以及双自由反应速度控制步骤的活化能分别为１１２．６６７ｋＪ／ｍｏｌ和７８．４０６ｋＪ／ｍｏｌ。
UHF/AM1 molecular orbital method has been employed to study the thermal Diels-Alder reaction of ethene with cyclohexa-1,3-diene,The results showed that this reaction is exothermal,and it has two competitive routes;the activation energy of the concerted process is ll2. 667 kJ/mol,and that of the rate-determining step of the biradical pathway is 78.406 kJ/mol,the biradical process has lower activation energy than the concerted one.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1996年第8期1277-1279,共3页
Chemical Journal of Chinese Universities
基金
江西省自然科学基金
关键词
热加成
乙烯
环己二烯
D-A反应
AM1法
Thermal addition, Concerted process, Biradical mechanism ,Transition state,AM1 method
