吉首大学学报：自然科学版2012，Vol.33Issue(2)：89-92,4.
肟和环戊二烯杂Diels-Alder反应的理论计算
Theoretical Study on the Hetero-Diels-Alder Reaction of Oxime and Cyclopentadiene
摘要
Abstract
B3LYP/6-311G（d,p） theory and MP2/6-311G（d,p） theory were used to calculate the Hetero-Diels-Alder reaction’s mechanism of oxime and cyclopentadiene.The results indicate that C-N bonds’ formation was prior to C-C bonds’;the formation and fracture of C-N bonds and C-C bonds were asynchronous collaborative processes;C-O bond which was passivated did not participate in the reaction.Reactions agree with frontier orbital theory which is favorable for the hetero-Diels-Alder reaction’s progress.From the perspective of thermodynamics and kinetics,the reaction is feasible and the optimization results are of great significance.Reaction’s calculated data is in full agreement with literature’s.关键词
肟/环戊二烯/杂Diels—Alder反应/B3LYP/MP2Key words
oxime/cyclopentadiene/Hetero-Diels-Alder reaction/B3LYP/MP2分类
化学引用本文复制引用
徐文媛,徐娜娜,唐静,杜瑞焕,李敏,胡林..肟和环戊二烯杂Diels-Alder反应的理论计算[J].吉首大学学报：自然科学版,2012,33(2):89-92,4.基金项目
国家自然科学基金资助项目（21163005 （）
31160187） （）
