Atmospheric oxidation mechanism of m-xylene initiated by OH radical.

@article{Pan2014AtmosphericOM,
  title={Atmospheric oxidation mechanism of m-xylene initiated by OH radical.},
  author={Shanshan Pan and Lingyu Wang},
  journal={The journal of physical chemistry. A},
  year={2014},
  volume={118 45},
  pages={10778-87}
}
The atmospheric oxidation mechanism of m-xylene (mX) initiated by the OH radical is investigated at M06-2X and ROCBS-QB3 levels, coupled with reaction kinetics calculations by using transition state theory and unimolecular RRKM-ME theory. The calculations show that the reaction between OH and mX is dominated by OH addition to the C2 and C4 positions, forming adducts mX-2-OH (R2) and mX-4-OH (R4). In the atmosphere, R2 and R4 react with O2 by irreversible H-abstraction to dimethylphenols or by… CONTINUE READING