苯氨基硫脲与ω-溴代苯乙酮反应的理论研究  

Theoretical study on the reaction between phenylaminothiourea and ω-bromoacetophenone

作　　者：刘天宝[1] 彭艳芬[1] 

机构地区：[1]池州学院化学与食品科学系,安徽池州247000

出　　处：《计算机与应用化学》2008年第8期978-980,共3页Computers and Applied Chemistry

基　　金：安徽省教育厅自然科学基金(2006KJ156B).

摘　　要：基于AM1分子轨道法计算,从热力学和动力学两方面研究了苯氨基硫脲与ω-溴代苯乙酮的反应,获得了两种路线中各步的反应热以及第Ⅲ步的反应活化能。结果表明:两种反应过程均为放热反应,第三步为反应的决定步骤。在路线A中,第三步的反应热为-59.426 KJ·mol^(-1),远远大于路线B的(-25.466 kJ·mol^(-1)),且其活化能(102.043 KJ·mol^(-1))小于路线B的(119.272 KJ·mol^(-1)),从而可知,反应的主产物为三唑而不是噻唑,与实验结果相吻合。From the thermodynamics and dynamics two aspects, theoretical study on the reaction between phenylaminothiourea and ω-bromoacetophenone has been performed by AM1 MO method. The heat of reaction of each step in two kinds of routes and the activation energy of the 3rd step were obtained. It was found that each step in two kinds of routes is all endothermic, and the 3rd step is the ratecontrolling one. In route A, the 3rd step of the reaction heat for - 59.426 kJ · mo1^-1, far better than the route B （ -25.466 kJ · mo1^-1 ）, and its activation energy （ 102. 043 kJ · mo1^-1 ） is less than the route B （ 119. 272 kJ · mo1^-1 ）. So, the main product that is triazole instead of thiazole, is in agreement with the experimental result.

关 键 词：AM1 苯氨基硫脲 ω-溴代苯乙酮 三唑 

分 类 号：O621[理学—有机化学]