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• W2966660946 endingPage "124411" @default.
• W2966660946 startingPage "124411" @default.
• W2966660946 abstract "Atmospheric oxidation of NHx-containing (x = 1, 2) compounds can produce N-center radicals, a precursor of toxic nitrosamines. The reaction rate constant (kO2) with O2 has been considered as an important parameter to determine the nitrosamines yield in the subsequent reactions of N-center radicals. However, available kO2 values of N-center radicals are limited. Here, a three-step scheme including mechanistic analysis and kinetics calculation of the reactions of 28 various N-center radicals with O2, and model development was taken to solve the kO2 data shortage. Mainly employed tools include highly cost-expensive coupled-cluster theory (CCSD(T)), kinetic model and statistics. The results indicate that the direct H-abstraction pathway is the most favorable for the reactions of all considered N-center radicals with O2. The specific molecular conformation and the C–H bond energy of the N-center radicals are two important factors to determine kO2 values. Based on the mechanistic understanding of kO2 values, a quantitative structure-activity relationship (QSAR) model of kO2 values was developed. The model has satisfactory goodness-of-fit, robustness and predictive ability. The determined kO2 values and the in silico methods provide a scientific base for assessing formation risk of toxic nitrosamines in the atmosphere." @default.
• W2966660946 created "2019-08-13" @default.
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• W2966660946 date "2019-12-01" @default.
• W2966660946 modified "2023-10-16" @default.
• W2966660946 title "Mechanism and predictive model development of reaction rate constants for N-center radicals with O2" @default.
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• W2966660946 doi "https://doi.org/10.1016/j.chemosphere.2019.124411" @default.
• W2966660946 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31549633" @default.
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