Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles

The Arrhenius kinetic parameters of dissociation reactions and reactions of CF 3 CH 2 I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C p ), thermal stability index, and the bond dissociation energies are also determined for the CF 3 CH 2 I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF 3 CH 2 I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54 years is obtained for this molecule.