CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Mechanism of degradation of a nitrogenous heterocycle induced by a reductive radical: decomposition of a sym-triazine ring
Lyu, GX; Shi, GS; Tang, L; Fang, HP; Wu, MH
2017
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume19Issue:14Pages:9354-9357
Subtype期刊论文
AbstractCyanuric acid is a major component of many materials and chemicals, and is the most important intermediate in the degradation processes of sym-triazine compounds in the natural environment, as well as being used for water treatment. However, the degradation mechanism of cyanuric acid is still unclear in various advanced oxidation processes (AOPs), where (OH)-O-center dot is usually regarded as the dominant radical. Here, using a combination of density functional theory calculations and experimental observations, we unexpectedly show that the sym-triazine ring structure is broken efficiently by reductive free radicals - hydrogen radicals (H-center dot), rather than traditional (OH)-O-center dot. The energy barrier of cyanuric acid reacting with H-center dot to form the -NH2 group and break the sym-triazine ring is only 4.96 kcal mol(-1), which is clearly lower than that of cyanuric acid reacting with (OH)-O-center dot (13.32 kcal mol(-1)). Our theoretical predictions are further confirmed by gamma photon irradiation experiments, which show that when H-center dot is present in the reaction, the nitrogen in cyanuric acid (or other nitrogenous compounds including primidone and bezafibrate) rapidly degrades into NH4+. In contrast, when H-center dot is scavenged, cyanuric acid stops degrading into NH4+. Our results provide new insight for understanding the decomposition of nitrogenous materials, and we are the first to shed light on the key role of H-center dot in organic transformation processes.
DOI10.1039/c7cp00004a
Indexed BySCI
Language英语
WOS IDWOS:000399164400003
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27377
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Lyu, GX,Shi, GS,Tang, L,et al. Mechanism of degradation of a nitrogenous heterocycle induced by a reductive radical: decomposition of a sym-triazine ring[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(14):9354-9357.
APA Lyu, GX,Shi, GS,Tang, L,Fang, HP,&Wu, MH.(2017).Mechanism of degradation of a nitrogenous heterocycle induced by a reductive radical: decomposition of a sym-triazine ring.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(14),9354-9357.
MLA Lyu, GX,et al."Mechanism of degradation of a nitrogenous heterocycle induced by a reductive radical: decomposition of a sym-triazine ring".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.14(2017):9354-9357.
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