title: Theoretical investigation of the mechanisms and dynamics of the reaction CHF2OCF 2CHFCl+Cl.
abstract: The reaction of CHF2OCF2CHFCl with atomic chlorine was studied using B3LYP/6-311G(d,p), BHandHLYP/6-311G(d,p), and M06-2X/6-311G(d,p) methods and further using CCSD(T) and QCISD(T) methods. Two hydrogen abstraction channels were found for the title reaction. Dynamics calculations were followed by means of canonical variational transition state with the small-curvature tunneling correction between 220 and 2,000 K. Our rate constant k = 2.90 × 10(-15) cm(3) molecule(-1) s(-1) is in reasonable agreement with the available data (3.20 ± 0.32) × 10(-15) cm(3) molecule(-1) s(-1) at 296 K. The three-parameter Arrhenius expression (in the unit of cm(3) molecule(-1) s(-1)) for the title reaction is given as k (T) = 1.38 × 10 (-19)  T (2.57) exp (-2622.95/T).
authors.affiliation: Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, 130024, Changchun, People's Republic of China.
authors.forename: Fengyang
authors.initials: F
authors.lastname: Bai
authors.forename: Yanqiu
authors.initials: Y
authors.lastname: Sun
authors.forename: Xu
authors.initials: X
authors.lastname: Wang
authors.forename: Ziman
authors.initials: Z
authors.lastname: Jia
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang
authors.forename: Xiumei
authors.initials: X
authors.lastname: Pan