Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF3CF 2CH 2OH
Yu, AY; Zhang, HX
HERO ID
2000791
Reference Type
Journal Article
Year
2013
Language
English
PMID
| HERO ID | 2000791 |
|---|---|
| In Press | No |
| Year | 2013 |
| Title | Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF3CF 2CH 2OH |
| Authors | Yu, AY; Zhang, HX |
| Journal | Journal of Molecular Modeling |
| Volume | 19 |
| Issue | 10 |
| Page Numbers | 4503-4510 |
| Abstract | The mechanism and kinetics of 2,2,3,3,3-pentafluoropropanol (CF3CF2CH2OH) reaction with Chlorine atom (Cl) is investigated in this work. Two hydrogen abstraction channels of the title reaction are identified. The geometries of all the stationary points in the potential energy surface are obtained at the BHandHLYP/6-311G** level, and the energies of the selected points along the minimum energy path (MEP) are improved by the CCSD(T) method. A dual-level direct dynamics method is employed to study the kinetic nature of the hydrogen-abstraction reaction channels. The calculated rate coefficients show that the hydrogen abstraction from the CH2 group is the primary channel. The calculated total rate coefficients are in best agreement with the experimental values. The four-parameter rate coefficients expression of the title reaction between the temperatures 200 K and 1000 K is provided. |
| Doi | 10.1007/s00894-013-1960-3 |
| Pmid | 23942600 |
| Wosid | WOS:000324644000041 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Language Text | English |
| Keyword | CF3CF2CH2OH; Direct dynamics; Hydrogen abstraction; Rate coefficients; Variational transition-state theory |