Kinetics of Reactions of CHF2CF2CH2OH with Cl Atoms and CHF2CF2CHO with OH Radicals and Atmospheric Degradation Pathways of CHF2CF2CH2OH: A Theoretical Investigation
The H-abstraction reaction between CHF2CF2CH2OH and Cl atoms has been systematically investigated using ab initio CCSD(T)//MP2/6-311++G(d,p) method along with kinetic calculations using conventional transition state theory and Eckart's tunelling corrections. The rate coefficients for the titled reaction are reported over a temperature range of 250-500 K and found to agree quite well with the available experimental values. The computed thermochemical data and branching ratios indicate that H-abstraction from the -CH2- site is the most favorable reaction channel. The atmospheric oxidative degradation pathways for CHF2CF2CH2OH has been explored for the first time using (P)MP2/6-311++G(d,p) method. The reaction of the primary oxidation product CHF2CF2CHO, generated from the reaction of CHF2CF2CHOH radical with atmospheric O-2, with OH radical has also been investigated for the first time using the same techniques. The calculated rate coefficient for CHF2CF2CHO +OH reaction agrees quite well with the value estimated from the structure-reactivity relationship. Effective atmospheric lifetime and Global Warming Potential (GWP) of CHF2CF2CH2OH and CHF2CF2CHO are also reported.
North Eastern Hill Univ, Dept Chem, Shillong, Meghalaya, India
Recommended Citation:
Baidya, Bidisha,Lily, Makroni,Chandra, Asit K.. Kinetics of Reactions of CHF2CF2CH2OH with Cl Atoms and CHF2CF2CHO with OH Radicals and Atmospheric Degradation Pathways of CHF2CF2CH2OH: A Theoretical Investigation[J]. CHEMISTRYSELECT,2019-01-01,4(24):7134-7143