@article { author = {Saheb, Vahid}, title = {Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)}, journal = {Physical Chemistry Research}, volume = {4}, number = {3}, pages = {417-425}, year = {2016}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2016.14823}, abstract = {The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, xij, required for semi-classical transition state theory calculations, are computed at the same level of theory. The geometries are re-optimized by M06-2X/6-31+G(d,p) level. Single-point energy calculations are carried out by the CBS-Q combination method. Thermal rate coefficients are computed over the temperature range 200-2000 K and they are shown to be in accordance with the available experimental data. On the basis of the computed rate coefficients, the atmospheric lifetime of HFE-374pc2 is estimated to be about 2 months.}, keywords = {HFE-374pc2,hydroxyl Radical,Ab initio,Semi-classical transition state,Atmospheric lifetime}, url = {https://www.physchemres.org/article_14823.html}, eprint = {https://www.physchemres.org/article_14823_a02796817fe0973898217a3fa8f8765f.pdf} }