Li, C; Zheng, SS; Li, TT; Chen, JW; Zhou, JH; Su, LM; Zhang, YN; Crittenden, JC; Zhu, SY; Zhao, YH in [Li, Chao; Zheng, Shanshan; Li, Tiantian; Zhou, Junhui; Su, Limin; Zhang, Ya-Nan; Zhu, Suiyi; Zhao, Yuanhui] Northeast Normal Univ, Sch Environm, State Environm Protect Key Lab Wetland Ecol & Veg, Changchun 130117, Jilin, Peoples R China; [Chen, Jingwen] Dalian Univ Technol, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China; [Crittenden, John C.] Georgia Inst Technol, Brook Byers Inst Sustainable Syst, Atlanta, GA 30332 USA; [Crittenden, John C.] Georgia Inst Technol, Sch Civil & Environm Engn, Atlanta, GA 30332 USA published Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways in 2019.0, Cited 51.0. Product Details of 100-19-6. The Name is 1-(4-Nitrophenyl)ethanone. Through research, I have a further understanding and discovery of 100-19-6.
The hydrated electron (e(aq)(-))-based reduction processes are promising for removing organic pollutants in water engineering systems. The reductive kinetics, especially the second order rate constants (k(eaq-)) of e(aq)(-) with organic compounds, is important for evaluating and modeling the advanced reduction processes. In this study, the k(eaq-) values for aliphatic compounds and phenyl-based compounds are, for the first time, modeled by the quantitative structure-activity relationship (QSAR) method. The structural features governing the reactivity of two classes of organic compounds toward e(aq)(-) were revealed, and the energy of the lowest unoccupied molecular orbital (E-LUMO), one-electron reduction potential (E-RED) and polarizability (alpha) were found to be the important molecular parameters in both two models. The built QSAR models provide robust predictive tools for estimating the removal of emerging pollutants using e(aq)(-) during wastewater treatment processes. Additionally, quantum chemical calculations were employed to probe into the mechanism and feasibility of the single electron transfer (SET) pathway in the e(aq)(-)-based reduction process. The thermodynamic investigation suggests that the compounds with electron-withdrawing groups tend to possess higher k(eaq-) and lower Gibbs free energy (Delta G(SET)) and Gibbs free energies of activation (Delta double dagger G(SET)(center dot)) than the ones with electron-donating groups, indicating the SET process occurs more readily. It is also found that the refractory halogenated compounds can achieve dehalogenation via the SET pathway. (C) 2018 Elsevier Ltd. All rights reserved.
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Reference:
Benzodioxan,
,1,4-Benzodioxane | C8H8O2 – PubChem