Work

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

Year: 2025

Type: article

Abstract: The explicit reaction mechanism and dynamics of acrolein (CH 2 = CHCHO) with NO 3 were studied using quantum chemistry methods. We examined the potential energy surface (PES) for H-abstraction reactions by NO 3 and NO 3 addition to the unsaturated carbon atoms in the CH 2 = CHCHO molecule. The PES analysis and thermochemical calculations reveal that NO 3 -addition reactions and H-abstraction reactions are in competition with each other. The subsequent reactions of IM1 (CH 2 ONO 2 CHCHO), IM2 (CH 2 CHONO 2 CHO) 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 cm 3 molecule − 1 s − 1 at 298 K, which is consistent with the experimental values. The lifetime of Acrolein oxidized by NO 3 radicals is estimated to be 14.20 days. Our theoretical investigations are of significant in understanding the oxidation process of unsaturated aldehyde by NO 3 .

Source: Scientific Reports

DOI: 10.1038/s41598-025-90856-w

Authors: Yunju Zhang, Meilian Zhao, Yuxi Sun, Huirong Li

Institutions: Mianyang Normal University, Chengdu University of Traditional Chinese Medicine

Language: English

Topic: Atmospheric chemistry and aerosols

Subfield: Atmospheric Science

Field: Earth and Planetary Sciences

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,690

Funder: National Natural Science Foundation of China