引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1434次   下载 792 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Ab initio Study of Radical-Molecule Reaction: F+CH2CHCH3
Ling Wang, Xiu-yan Wang, Xue-ming Yang*
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Abstract:
The radical-molecule reaction F+propene (CH2CHCH3) was studied in detail by using the Becke's three parameter Lee-Yang-Parr-B3LYP/6-311G(d,p) and coupled cluster with single, double, and triple excitationsCCSD(T)/6-311+G(2d,2p). It is shown that F+propene reaction mainly occurs through complex-formation mechanism: F attacks the double bond of propene leading to the formation of complex 1 and complex 2. As the two radical complexes are metastable, they can quickly dissociate to H+C3H5F, CH3+C2H3F and HF+C3H5. Based on the ab initio calculations, the CH3+C2H3F is the main channel, and the H elimination and HF forming channels also provide some contribution to products. The calculated values are in good agreement with the recently reported experimental results.
Key words:  F, Propene, Complex-formation mechanism, Abstraction mechanism, arrier height
FundProject:
自由基-分子反应:F+Propene(CH2CHCH3)的从头算研究
王玲    , 王秀岩  , 杨学明*
中国科学院大连化学物理研究所,分子反应动力学国家重点实验室,大连,116023
摘要:
采用从头算CCSD(T)/6-311+G(2d,2p)//B3LYP/6-311G(d,p)方法,研究了自由基-分子反应F+CH2CHCH3的各种不同的反应通道.该反应主要是通过复合物形成机制进行,即F分别加到碳碳双键的两缎纬勺杂苫春衔?和2.这两种亚稳态自由基会解离成三种产物:H+C3H5F、CH3+C2H3F和HF+C3H5.理论计算结果表明,生成CH3+C2H3F是反应的主要通道,而生成H+C3H5F和HF+C3H5对产物也有一定的贡献.这一结果和实验符合得很好.
关键词:  F原子  Propene分子  复合物形成机制  抽取机制  能垒
DOI:10.1360/cjcp2006.19(5).386.5
分类号: