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<p>The explicit reaction mechanism and dynamics of acrolein (CH<sub>2</sub> = CHCHO) with NO<sub>3</sub> were studied using quantum chemistry methods. We examined the potential energy surface (PES) for H-abstraction reactions by NO<sub>3</sub> and NO<sub>3</sub> addition to the unsaturated carbon atoms in the CH<sub>2</sub> = CHCHO molecule. The PES analysis and thermochemical calculations reveal that NO<sub>3</sub>-addition reactions and H-abstraction reactions are in competition with each other. The subsequent reactions of IM1 (CH<sub>2</sub>ONO<sub>2</sub>CHCHO), IM2 (CH<sub>2</sub>CHONO<sub>2</sub>CHO) and h-P3 were detailed investigated. The computed total rate constant increase with the temperature raising from 200 to 3000&#xa0;K, and the rate constant is 1.43 × 10<sup>− 15</sup>&#xa0;cm<sup>3</sup> molecule<sup>− 1</sup> s<sup>− 1</sup> at 298&#xa0;K, which is consistent with the experimental values. The lifetime of Acrolein oxidized by NO<sub>3</sub> radicals is estimated to be 14.20 days. Our theoretical investigations are of significant in understanding the oxidation process of unsaturated aldehyde by NO<sub>3</sub>.</p>

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Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO3 radical initiated oxidation of acrolein

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  • 发表日期：

    2025年2月21日

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  • Yunju Zhang,
  • Meilian Zhao,
  • Yuxi Sun,
  • Huirong Li

摘要

The explicit reaction mechanism and dynamics of acrolein (CH2 = CHCHO) with NO3 were studied using quantum chemistry methods. We examined the potential energy surface (PES) for H-abstraction reactions by NO3 and NO3 addition to the unsaturated carbon atoms in the CH2 = CHCHO molecule. The PES analysis and thermochemical calculations reveal that NO3-addition reactions and H-abstraction reactions are in competition with each other. The subsequent reactions of IM1 (CH2ONO2CHCHO), IM2 (CH2CHONO2CHO) and h-P3 were detailed investigated. The computed total rate constant increase with the temperature raising from 200 to 3000 K, and the rate constant is 1.43 × 10− 15 cm3 molecule− 1 s− 1 at 298 K, which is consistent with the experimental values. The lifetime of Acrolein oxidized by NO3 radicals is estimated to be 14.20 days. Our theoretical investigations are of significant in understanding the oxidation process of unsaturated aldehyde by NO3.