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Environ Sci Technol. 2013 Jul 16;47(14):7729-38. doi: 10.1021/es401096w. Epub 2013 Jun 28.

FT-IR product study of the reactions of NO3 radicals with ortho-, meta-, and para-cresol.

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  • 1Department of Chemistry, Faculty of Chemistry, "Alexandru Ioan Cuza" University of Iasi, Carol I Boulevard, 11, 700506 Iasi, Romania.


Product analyses of the NO3 radical-initiated oxidation of ortho-, meta-, and para-cresol have been performed in large-volume chamber systems at the University of Wuppertal (1080 L quartz glass reactor: QUAREC) and the European Photoreactor (EUPHORE), Valencia, Spain. The reaction of O3 with NO2 was used for the in situ generation of NO3 radicals in both QUAREC and EUPHORE. In the QUAREC experiments the gas-phase reaction of ortho-cresol isomer with NO3 yielded (11.5 ± 0.8) % 6-methyl-2-nitrophenol (6M2NP), (4.4 ± 0.3) % methyl-1,4-benzoquinone (MQUIN) and (77.2 ± 6.3) % HNO3. The reaction of NO3 radicals with meta-cresol yielded (21.2 ± 1.4) % 3-methyl-2-nitrophenol (3M2NP), (22.8 ± 1.8) % 3-methyl-4-nitrophenol (3M4NP), (23.5 ± 1.8) % 5-methyl-2-nitrophenol (5M2NP), (4.2 ± 0.7) % MQUIN and (72.3 ± 6.4) % HNO3. In the reaction of NO3 radicals with para-cresol, 4-methyl-2-nitrophenol (4M2NP) and HNO3 were identified as products with yields of (41.3 ± 3.7) % and (85.0 ± 10.2) %, respectively. In the EUPHORE chamber not all products were formed at levels above the detection limit, however, in cases where detection was possible similar product yields were observed. The product formation yields determined in both chambers are compared with available literature data and a gas-phase mechanism is proposed to explain the formation of the products observed from the reaction of NO3 and with cresol isomers.

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