氟氯甲醇及其异构体的气相离解反应研究  

The Theoretical Study of the Gas Phase Decomposition ofFluorochloromethanol and Its Isomers

作　　者：王少坤[1] 侯华[1] 张庆竹[1] 孔春燕 王宝山[1] 顾月姝[1] 

机构地区：[1]山东大学化学与环境科学学院, [2]德州师范专科学校化学系,

出　　处：《化学学报》2001年第4期502-507,共6页Acta Chimica Sinica

基　　金：高等学校博士学科点专项科研项目

摘　　要：在G3(MP2)水平上,通过对CH2ClFO的势能面(PES)上关键驻点的能量计算,共找到3种中间体,14个过渡态,20种产物通道,并对氟氯甲醇(CHClFOH)及其异构体(CH2FOCl 和CH2ClOF)的气相解离机理进行了讨论.结果表明:四中心的1,2 - HX(X = Cl,F)消去反应是氟氯甲醇的主要通道,但对于其同分异构体,OCl和OF键断裂又是强竞争过程.A series of key stationary points of potential energy surface (PES) for the CH2ClFO system has been calculated at G3(MP2) level. The calculations reveal three intermediaries, fourteen transition states and twenty product channels. With the stationary points, gas phase decomposition mechanism of CHClFOH is discussed. The four - center 1,2 - HX (X = F, Cl) elimination mechanism is dominant reaction channel for CHClFOH. But OCl and OF bond scissions might be competitive in the case of its two isomers.

关 键 词：氟氯甲醇 反应机理 异构体 气相离解反应 单分子分解 

分 类 号：O632.43[理学—高分子化学]