HOx Radical Regeneration in Isoprene Oxidation via Peroxy Radical Isomerisation. II: Experimental Evidence and Global Impact - Electronic Supporting Information (ESI) -
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چکیده
p. 2: Revised isoprene oxidation mechanism for low to moderate NOx conditions as proposed earlier (Peeters et al., PCCP, 2009), with 303 K rate coefficients from first principles; Figs. S1 and S2 p. 3: Temperature-dependent rate coefficient expressions for the unimolecular reactions of isoprene hydroxyperoxy radicals, T = 280 to 320 K, as used in this work; Table S1 p. 4: Effects of allyl-stabilisation of products in peroxy radical H-shifts p. 5: Sensitivity analysis; Figs S3 S6 p. 8: Fate of substantial fraction of formed isoprene hydroxyperoxy radicals not accounted for in work of Paulot et al, Science, 2009; Table S2 p. 10: Fast photolysis of hydroperoxy-methyl-butenals (HPALDs): mechanism and rate; Table S3 and Fig. S7 p. 17: Reactions of HPALDs with OH: reaction channels, channel rate constants and OHregeneration mechanisms p. 19: Fast PACALDs photolysis and (slow) PACALDs + OH reactions
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Peroxy radical isomerization in the oxidation of isoprene.
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