【作者】 章日光； 赵清艳； 王宝俊；

【Author】 ZHANG Riguang, ZHAO Qingyan, WANG Baojun (Key Laboratory of Coal Science and Technology Ministry of Education and Shanxi Province, Taiyuan University of technology, Taiyuan 030024, China)

【机构】 太原理工大学煤科学与技术教育部和山西省重点实验室；

【摘要】 用PM3方法研究了2 -氯苯酚光氯化夺氢反应生成不同氯代产物的两个主要基元反应过渡态,同时计算比较了不同反应路径活化能的高低。结果显示,不同反应以生成2 ,6 -二氯苯酚的活化能最低;生成2 ,6 -二氯苯酚的两个连续基元反应活化能分别为39 96和2 5 18kcal mol- 1,反应以优先生成2 ,6 -二氯苯酚为主要产物。更多还原

【Abstract】 The extracting hydrogen mechanism of 2-chlorophenol reacting with chlorine radical mainly consists of two elementary reactions, which obtained four different dichlorinated products The reaction heat, activation energy and the structure of the transition state for different reaction paths were studied by semi-empirical (PM3) method The results show that activation energy corresponding to 2,6-dichlorophenol was the lowest among the four reaction paths The activation energy of the two consequent elementary reactions are 39 96 and 25 18 kcal mol-1, respectively Therefore, 2,6-dichlorophenol was the prior product theoretically, which is in agreement with the experimental results更多还原