Comment on “Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications” by Safaei et al., Phys. Chem. Chem. Phys., 2019, 21, 8445

文献信息

发布日期 2019-09-12
DOI 10.1039/C9CP02187F
影响因子 3.676
作者

Lam K. Huynh


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摘要

In this short communication, we resolve the discrepancy in chemical kinetics between the recent theoretical work by Safaei et al. (Phys. Chem. Chem. Phys., 2019, 21, 8445) and the experimental measurement for the reaction of imidazole initiated by OH radicals. In particular, using a more comprehensive potential energy surface (PES) explored with the same electronic structure method used by Safaei and coworkers (i.e., M06-2X/aug-cc-pVTZ) and a more rigorous stochastic master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) rate model which includes corrections for the hindered internal rotation and tunneling treatment, we reported the calculated rate constants which are in excellent agreement with the experimental data. Furthermore, it is suggested that imidazole should not be considered as a persistent organic pollutant due to its short atmospheric lifetime of ∼3.7 hours towards the removal of OH radicals.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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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