Reassessing the atmospheric oxidation mechanism of toluene
نویسندگان
چکیده
منابع مشابه
Reassessing the atmospheric oxidation mechanism of toluene.
Photochemical oxidation of aromatic hydrocarbons leads to tropospheric ozone and secondary organic aerosol (SOA) formation, with profound implications for air quality, human health, and climate. Toluene is the most abundant aromatic compound under urban environments, but its detailed chemical oxidation mechanism remains uncertain. From combined laboratory experiments and quantum chemical calcul...
متن کاملCorrection for Ji et al., Reassessing the atmospheric oxidation mechanism of toluene.
EARTH, ATMOSPHERIC, AND PLANETARY SCIENCES Correction for “Reassessing the atmospheric oxidation mechanism of toluene,” by Yuemeng Ji, Jun Zhao, Hajime Terazono, Kentaro Misawa, Nicholas P. Levitt, Yixin Li, Yun Lin, Jianfei Peng, Yuan Wang, Lian Duan, Bowen Pan, Fang Zhang, Xidan Feng, Taicheng An, Wilmarie Marrero-Ortiz, Jeremiah Secrest, Annie L. Zhang, Kazuhiko Shibuya, Mario J. Molina, and...
متن کاملPrimary atmospheric oxidation mechanism for toluene.
The products of the primary OH-initiated oxidation of toluene were investigated using the turbulent flow chemical ionization mass spectrometry technique at temperatures ranging from 228 to 298 K. A major dienedial-producing pathway was detected for the first time for toluene oxidation, and glyoxal and methylglyoxal were found to be minor primary oxidation products. The results suggest that seco...
متن کاملComputational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen
The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the title reaction consists of one pre-reactive complex. From the pre-reactive complex, nine types of products, CH2NH+H2O2, CH3NH+OOH,...
متن کاملReply to Newland et al.: The dominant phenolic pathway for atmospheric toluene oxidation.
Ji et al. (1) reassess the atmospheric oxidation mechanism of toluene: Their experimental work shows a larger-than-expected branching ratio for cresols but negligible formation of ring-opening products and is corroborated by theoretical calculations revealing that the phenolic pathway is kinetically and thermodynamically favored over the primary peroxy radical (RO2) formation. Despite the compe...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2017
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.1705463114