A theoretical investigation on the degradation reactions of CH3CH2CH2NH and (CH3CH2CH2)2N radicals in the presence of NO, NO2 and O2
2022
Zhao, Hui | Lu, Chenggang | Tang, Yizhen | Zhang, Yunju | Sun, Jingyu
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.
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