AM1法研究1，2，3，4－四氢喹唑啉热分解反应  

AM1 Method Study on the Thermolysis of 1, 2, 3, 4-Tetrahydroquinazoline

作　　者：洪三国[1] 王甡[1] 李永红[1] 

机构地区：[1]江西师范大学化学系

出　　处：《江西师范大学学报（自然科学版）》1996年第2期152-155,共4页Journal of Jiangxi Normal University(Natural Science Edition)

基　　金：江西省自然科学基金

摘　　要：用ＡＭ１方法研究了１，２，３，４－四氢喹唑啉热分解反应．研究表明，目标反应可按两条竞争的路径进行．The AM1 method (UHF calculations) has been employed to study the thermolysis of 1, 2, 3, 4-tetrahydroquinazoline. The result show that this thermolysis proceeds to products through two routes involving two stepts, and the activation energies of the rate-determining stepts of the route(Ⅰ) as well as route(Ⅱ) are 190. 246 and 241. 416 kJ·mol-1,respectively.

关 键 词：1 2 3 4-四氢喹唑啉 热分解 过渡态 AM1方法 

分 类 号：O626.323[理学—有机化学]