Theoretical investigation on gas-phase reaction of C2H6 with HO2

The gas phase reaction of ethane with hydroperoxyl radical has been studied computationally on thedoublet potential energy surface (PES). In the first step, association of reactants (C2H6 and HO2) yield one pre reactioncomplex (CR) and in the last step, before releasing of adducts reaction ended to post-reactive complex.Thermodynamic parameters of product, CH4+CH2O + HO2 are obtained. Standard Gibbs free energy (ΔG0=-28.23kcal/mol) and standard enthalpy (ΔH0=-18.19 kcal/mol) of reaction show the production of mentioned adducts arespontaneous and exothermic process in atmospheric condition. Also, the number of transition states and barrier heightsof them show that the reaction pathway for CH4+CH2O+OH adducts is kinetically favour.

Keywords:

Ethane , doublet state , mechanism , potential energy surface