title: Mechanistic and kinetic study of CF3CH═CH2 + OH reaction.
abstract: The potential energy surfaces of the CF(3)CH═CH(2) + OH reaction have been investigated at the BMC-CCSD level based on the geometric parameters optimized at the MP2/6-311++G(d,p) level. Various possible H (or F)-abstraction and addition/elimination pathways are considered. Temperature- and pressure-dependent rate constants have been determined using Rice-Ramsperger-Kassel-Marcus theory with tunneling correction. It is shown that IM1 (CF(3)CHCH(2)OH) and IM2 (CF(3)CHOHCH(2)) formed by collisional stabilization are major products at 100 Torr pressure of Ar and in the temperature range of T < 700 K (at P = 700 Torr with N(2) as bath gas, T ≤ 900 K), whereas CH(2)═CHOH and CF(3) produced by the addition/elimination pathway are the dominant end products at 700-2000 K. The production of CF(3)CHCH and CF(3)CCH(2) produced by hydrogen abstractions become important at T ≥ 2000 K. The calculated results are in good agreement with available experimental data. The present theoretical study is helpful for the understanding the characteristics of the reaction of CF(3)CH═CH(2) + OH.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268., Changchun, Jilin 130024, P.R. China.
authors.forename: Yunju
authors.initials: Y
authors.lastname: Zhang
authors.forename: Jingyu
authors.initials: J
authors.lastname: Sun
authors.forename: Kai
authors.initials: K
authors.lastname: Chao
authors.forename: Hao
authors.initials: H
authors.lastname: Sun
authors.forename: Fang
authors.initials: F
authors.lastname: Wang
authors.forename: ShuWei
authors.initials: S
authors.lastname: Tang
authors.forename: Xiumei
authors.initials: X
authors.lastname: Pan
authors.forename: Jingping
authors.initials: J
authors.lastname: Zhang
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang