A theoretical investigation on the degradation reactions of CH3CH2CH2NH and (CH3CH2CH2)2N radicals in the presence of NO, NO2 and O2. (January 2022)

• Record Type: Journal Article
• Authors: Zhao, Hui; Lu, Chenggang; Tang, Yizhen; Zhang, Yunju; Sun, Jingyu
• Is Part Of: Chemosphere. Volume 287:Part 1(2022)
• Publication Date: 2022-01
• Subjects: CH3CH2CH2NH -- (CH3CH2CH2)2N -- Nitrosamines -- Nitramines -- Ecotoxicity; Pollution -- Periodicals; Pollution -- Physiological effect -- Periodicals; Environmental sciences -- Periodicals; Atmospheric chemistry -- Periodicals; 551.511
• DOI: 10.1016/j.chemosphere.2021.131946
• Languages: English
• ISSNs: 0045-6535

Abstract

Abstract: The degradation reactions of propylamino and dipropylamino radicals in the presence of NO, NO2 and O2 were investigated at the CCSD(T)/6–311++G (2d, 2p)//B3LYP/6–311++G (d, p) levels of theory. Result indicates that nitrosamines, nitramines, nitroso-oxy compounds and imines can be formed at atmosphere. Time dependent density functional theory (TDDFT) calculation shows that nitrosamines and nitroso-oxy compounds can photolyze under sunlight, while nitramines cannot undergo photolysis in the daytime. Moreover, the ecotoxicity assessment result implies that the degradation of propyl-substituted amines by OH radicals, NO and NO2 will reduce their toxicity to fish, daphnia and green algae in the aquatic environment. Graphical abstract: Image 1 Highlights: Mechanisms of CH3 CH2 CH2 NH and (CH3 CH2 CH2 )2 N reactions with NO, NO2 and O2 were studied. Nitrosamines, nitramines, nitroso-oxys and imines could be formed. Nitrosamines and nitroso-oxys could photolyze under the sunlight. Nitramines could not undergo photolysis in the daytime. Degradations of propyl-substituted amines reduce their toxicity in aquatic environment.