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

doi:10.1021/jp506815v

Paper

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

Published Nov 4, 2014 · S. Pan, Liming Wang

The journal of physical chemistry. A

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59

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1

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Abstract

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 reversible additions to bicyclic radical intermediates, which would recombine again with O2 to form bicyclic peroxy radicals, to bicyclic alkoxyl radicals by reacting with NO or HO2, and eventually to final products such as glyoxal, methylglyoxal, and their coproducts. The effects of reaction pressure and temperature are explored by RRKM-ME calculations. A mechanism at 298 K is proposed on the basis of current predictions and previous experimental and modeling results. The predicted product yields support the values in the SAPRC mechanism, even though the predicted yield of 1.0% for glyoxal is lower than the value of ∼11% from the experimental measurements.

Study Snapshot

The atmospheric oxidation of m-xylene involves OH addition to C2 and C4 positions, leading to glyoxal, methylglyoxal, and their coproducts, with a predicted yield of 1.0% for glyoxal.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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

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References

Citations

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