A theoretical investigation on the degradation reactions of CH3CH2CH2NH and (CH3CH2CH2)2N radicals in the presence of NO, NO2 and O2

Zhao, Hui; Lu, Chenguang; Tang, Yizhen; Zhang, Yunju; Sun, Jingyu

doi:10.1016/j.chemosphere.2021.131946

Cited by 3 publications

(1 citation statement)

References 46 publications

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“…These reactions would contribute to the formation of HO 2 radicals. The similar subsequent mechanisms have been found in some atmospheric reactions [76,77].…”

Section: Discussionsupporting

confidence: 80%

Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO₃ radical

Sun

Xiao

Tang

et al. 2022

Int J of Quantum Chemistry

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The nitrate radical is one of the most significant oxidants in troposphere at the nighttime. Furthermore, acrylic acid is reported to be one of 189 hazardous air pollutants.In order to investigate the atmospheric chemistry and environmental impact of acrylic acid with nitrate radical, in this work, the atmospheric reaction mechanisms of acrylic acid by NO 3 radical have been discussed by the CCSD(T)/cc-pVTZ// M06-2X/6-311++G(d, p) dual-level of theory at the first time. The energy barriers of NO 3 and CH 2 CHCOOH reaction have also been calculated accurately. The additions between NO 3 with CH 2 CHCOOH would produce the dominant intermediates CH 2 NO 3 CHCOOH and CH 2 CHNO 3 COOH via low barriers. All hydrogen abstraction channels have higher barriers than that of additions. Therefore, addition pathways play an important role in this reaction. The total and branching rate constants have been computed by conventional transition state theory via the Variflex code. These rate constants of NO 3 and acrylic acid reaction would be useful to complete structure-activity relationships of reaction rate. The calculated atmospheric lifetime of acrylic acid by NO 3 is about 3.66 days at night. All findings will help us gain a better understanding of atmospheric chemistry of acrylic acid.

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“…These reactions would contribute to the formation of HO 2 radicals. The similar subsequent mechanisms have been found in some atmospheric reactions [76,77].…”

Section: Discussionsupporting

confidence: 80%

Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO₃ radical

Sun

Xiao

Tang

et al. 2022

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

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Investigations on mechanisms, kinetics, and ecotoxicity in OH-initiated degradation of 1,2,4,5-tetramethylbenzene in the environment

Zhao

Sun

Zhang

et al. 2022

Environ Sci Pollut Res

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Theoretical study on the degradation mechanism, kinetics and toxicity for aqueous ozonation reaction of furan derivatives

et al. 2023

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A theoretical investigation on the degradation reactions of CH3CH2CH2NH and (CH3CH2CH2)2N radicals in the presence of NO, NO2 and O2

Cited by 3 publications

References 46 publications

Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO₃ radical

Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO₃ radical

Investigations on mechanisms, kinetics, and ecotoxicity in OH-initiated degradation of 1,2,4,5-tetramethylbenzene in the environment

Theoretical study on the degradation mechanism, kinetics and toxicity for aqueous ozonation reaction of furan derivatives

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A theoretical investigation on the degradation reactions of CH3CH2CH2NH and (CH3CH2CH2)2N radicals in the presence of NO, NO2 and O2

Cited by 3 publications

References 46 publications

Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO3 radical

Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO3 radical

Investigations on mechanisms, kinetics, and ecotoxicity in OH-initiated degradation of 1,2,4,5-tetramethylbenzene in the environment

Theoretical study on the degradation mechanism, kinetics and toxicity for aqueous ozonation reaction of furan derivatives

Contact Info

Product

Resources

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Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO₃ radical

Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO₃ radical