CH_3CH_2F与O（~3P）反应机理的量子化学研究  

Quantum Chemistry Study on Reaction Mechanism of CH_3CH_2F with O（~3P）

作　　者：冯丽霞[1] 

机构地区：[1]太原师范学院化学系,山西太原030031

出　　处：《中北大学学报（自然科学版）》2012年第2期168-173,185,共7页Journal of North University of China(Natural Science Edition)

基　　金：国家自然科学基金重点项目(21076138)

摘　　要：用量子化学从头算MP2(full)/6-311G(d,p)方法研究了CH3CH2F与O(3P)反应的反应机理.在QCISD(T)/6-311++G(d,p)水平上精确计算了各反应物种的能量.结果表明:CH3CH2F与O(3P)反应共存在4类反应9个反应通道,分别为抽提氢反应,消氢反应,碳碳键断裂反应和消氟化氢反应,抽提氢反应为主反应通道.Ab initio calculation MP2（full）/6-311G（d,p） is employed to study the reaction mechanism of CH3CH2F with O（3P）.The single-point energies are further calculated at the QCISD（T）/6-311＋＋G（d,p） level.It is shown that the reaction owns four types of reactions including nine reaction channels.They are the hydrogen Abstraction reaction,the hydrogen elimination reaction,the C-C breakage reaction and the HF elimination reaction.The hydrogen Abstraction reaction is the dominant channel.

关 键 词：CH3CH2F 抽提氢反应 消氢反应 碳碳键断裂反应 消氟化氢反应 

分 类 号：O641[理学—物理化学]