Literature DB >> 25129661

Theoretical investigation of the mechanisms and dynamics of the reaction CHF2OCF 2CHFCl+Cl.

Fengyang Bai1, Yanqiu Sun, Xu Wang, Ziman Jia, Rongshun Wang, Xiumei Pan.   

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).

Entities:  

Year:  2014        PMID： 25129661     DOI： 10.1007/s00894-014-2419-x

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  9 in total

1.  Theoretical study of the reactions of CF3OCHF2 with the hydroxyl radical and the chlorine atom.

Authors:  Jia-yan Wu; Jing-yao Liu; Ze-sheng Li; Chia-chung Sun
Journal:  Chemphyschem       Date:  2004-09-20       Impact factor: 3.102

2.  Density functionals with broad applicability in chemistry.

Authors:  Yan Zhao; Donald G Truhlar
Journal:  Acc Chem Res       Date:  2008-01-11       Impact factor: 22.384

3.  Theoretical investigation of the reactions of CF(3)CHFOCF(3) with the OH radical and Cl atom.

Authors:  Xiujuan Jia; Youjun Liu; Jingyu Sun; Hao Sun; Zhongmin Su; Xiumei Pan; Rongshun Wang
Journal:  J Phys Chem A       Date:  2010-01-14       Impact factor: 2.781

4.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1988-01-15

5.  Rate coefficients of the Cl + CH3C(O)OCH3 → HCl + CH3C(O)OCH2 reaction at different temperatures calculated by transition-state theory with ab initio and density functional theory reaction paths.

Authors:  Ronald Chow; Maggie Ng; Daniel K W Mok; Edmond P F Lee; John M Dyke
Journal:  J Phys Chem A       Date:  2014-03-07       Impact factor: 2.781

6.  Theoretical studies on the mechanisms and dynamics of OH radicals with CH(2)FCF(2)OCHF(2) and CH(2)FOCH(2)F.

Authors:  Guicai Song; Xiujuan Jia; Yang Gao; Jie Luo; Yanbo Yu; Rongshun Wang; Xiumei Pan
Journal:  J Phys Chem A       Date:  2010-09-02       Impact factor: 2.781

7.  Theoretical studies of the reactions of CF3CHCLOCHF2/CF3CHFOCHF2 with OH radical and Cl atom and their product radicals with OH.

Authors:  Lei Yang; Jing-Yao Liu; Su-Qin Wan; Ze-Sheng Li
Journal:  J Comput Chem       Date:  2009-03       Impact factor: 3.376

8.  Do hydrofluorocarbons destroy stratospheric ozone?

Authors:  A R Ravishankara; A A Turnipseed; N R Jensen; S Barone; M Mills; C J Howard; S Solomon
Journal:  Science       Date:  1994-01-07       Impact factor: 47.728

9.  Theoretical studies on four-membered ring compounds with NF2, ONO2, N3, and NO2 groups.

Authors:  Xiao-Wei Fan; Xue-Hai Ju
Journal:  J Comput Chem       Date:  2008-03       Impact factor: 3.376
  9 in total
  1 in total

1.  Theoretical insight into OH- and Cl-initiated oxidation of CF3OCH(CF3)2 and CF3OCF2CF2H &fate of CF3OC(X•)(CF3)2 and CF3OCF2CF2X• radicals (X=O, O2).

Authors:  Feng-Yang Bai; Yuan Ma; Shuang Lv; Xiu-Mei Pan; Xiu-Juan Jia
Journal:  Sci Rep       Date:  2017-01-09       Impact factor: 4.379
  1 in total

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