A theoretical investigation on the kinetics, mechanism and thermochemistry of gas-phase reactions of methyl acetate with chlorine atoms at 298Â K

- Atmospheric reaction mechanisms of methyl acetate with Cl atom were investigated.
- PES are obtained at G2(MP2)//MPWB1K/6-31+G(d,p) level of theory.
- Predicted rate constant is in good agreement with available experimental values.
- Major contribution from the -OCH3 group.