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
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号19期号:14页码:9354-9357
文章类型期刊论文
摘要Cyanuric 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
收录类别SCI
语种英语
WOS记录号WOS:000399164400003
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27377
专题中科院上海应用物理研究所2011-2018年
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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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