Theoretical study of the mechanisms and kinetics of the reactions of hydroperoxy (HO2) radicals with hydroxymethylperoxy (HOCH2O2) and methoxymethylperoxy (CH3OCH2O2) radicals

文献情報

出版日 2014-09-22

DOI 10.1039/C4CP02747G

インパクトファクター 3.676

著者

Youxiang Shao, Hua Hou, Baoshan Wang

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要旨

The reactions of hydroperoxy radicals with hydroxymethylperoxy and methoxymethylperoxy radicals were studied using the hybrid density functional theory and the coupled-cluster theory with complete basis set extrapolation. In contrast with the unsubstituted alkylperoxy reactions, it was found that OH-substitution has a significant effect on the reaction mechanism. Several hydrogen bonding reaction precursors exist at the start of the reaction. The reaction pathways show a strongly anisotropic character. The preferred transition states are four-, five-, six-, or seven-membered cyclic structures. The predicted rate coefficients are expressed as k(T) = 8.48 × 10−24T3.55e2164/T + 2.37 × 10−29T4.70e3954/T cm3 molecule−1 s−1. Based on the available experimental data in the temperature range 275–333 K, the theoretical and experimental results are in agreement with a relative average deviation of only 8%. The nascent products at low and high temperatures are hydroperoxide molecules and hydroxyl radicals, respectively. A potential source has been found for the production of formic acid and new insights into the experimental observations are presented.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Theoretical study of the mechanisms and kinetics of the reactions of hydroperoxy (HO2) radicals with hydroxymethylperoxy (HOCH2O2) and methoxymethylperoxy (CH3OCH2O2) radicals

文献情報

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Physical Chemistry Chemical Physics

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