三氟甲烷与乙烯基自由基气相反应的机理研究  

Mechanistic Study on the Gas Phase Reaction of Trifluoromethane with Vinyl Radical

作　　者：冯丽霞[1,2] 贾杰[2] FENG Lixia;JIA Ji(Department of Chemistry,Taiyuan Normal University,Jinzhong 030619,China;Institute of Molecular Science ,Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry,Shansci University,Taiyuan 030006,China)

机构地区：[1]太原师范学院化学系,山西晋中030619 [2]山西大学分子科学研究所化学生物学与分子工程教育部重点实验室,山西太原030006

出　　处：《山西大学学报（自然科学版）》2019年第1期189-194,共6页Journal of Shanxi University(Natural Science Edition)

基　　金：国家自然科学基金(21776199)

摘　　要：文章对CHF3与C2H3·反应的微观机理及反应路径特性进行了研究,并预测了不稳定物种CH2CHCF2·与CHF2CHFCH2·的生成焓(-222.2±6.7与-496.2±6.0kJ/mol)。计算显示,除氢抽提通道外,标题反应尚存在氟抽提(R1)、消氟化氢(R2)与自由基形成(R3)三类反应,其中,以氟抽提R1为基础的双步自由基形成通道R3′,是除氢抽提反应以外的热力学最佳路径。Trifluoromethane is a strong greenhouse gas.The mechanism and the reaction path properties between CHF3 and C2H3 · were investigated,and the formation enthalpies of the unstable species CH2CHCF2·and CHF2CHFCH2· were predicted(-222.2±6.7and-496.2±6.0kJ/mol).The calculations indicate that the title reaction owns the fluorine abstraction(R1),the hydrogen fluoride elimination(R2)and the radical formation(R3)three reactions,besides the hydrogen abstraction reaction.Of which,the two-step radical formation channel R3′based on the fluorine abstraction R1 is the dominant reaction pathway thermodynamically,except for the hydrogen abstraction reaction.

关 键 词：CHF3 C2H3· 反应机理 自由基形成反应 热力学性质 

分 类 号：O641[理学—物理化学]