Mechanisms and kinetic studies of OH-initiated atmospheric oxidation of methoxyphenols in the presence of O2 and NOx
Literature Information
Xiaofan Li, Qingzhu Zhang, Yuanxiang Gu
Methoxyphenols, as the main products and tracers of biomass burning, have been demonstrated to play an important role in the formation of secondary organic aerosols. However, their chemical transformation and migration in the atmosphere haven't been well characterized. In this study, detailed gas-phase reaction mechanisms and kinetics of three representative methoxyphenols (guaiacol, creosol and syringol) with OH radicals were investigated by using density functional theory (DFT). The initial reactions of methoxyphenols with OH radicals proceed via two different patterns, including OH-addition and H-atom abstraction. Subsequent reaction schemes of the active intermediates in the presence of O2/NOx are thoughtfully modeled. Catechol, methyl glyoxylate, malealdehyde and carbonyl or carboxyl compounds were confirmed as the dominant oxidation products for guaiacol. As a supplementary study, the formation pathways for the expected products nitroguaiacol and nitrocatechol were presented in high-NO2 conditions. Total and individual rate coefficients are calculated using the MESMER program at 294 K and 1 atm. The lifetimes of guaiacol, creosol and syringol were estimated to be 4.27, 3.56 and 2.98 hours, respectively, which are strongly competitive with the solar photolysis of methoxyphenols.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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