globalchange  > 气候变化事实与影响
DOI: 10.1016/j.watres.2018.12.010
Scopus ID: 2-s2.0-85059817030
Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways
Author: Li C.; Zheng S.; Li T.; Chen J.; Zhou J.; Su L.; Zhang Y.-N.; Crittenden J.C.; Zhu S.; Zhao Y.
Source Publication: Water Research
ISSN: 431354
Publishing Year: 2019
pages begin: 468
pages end: 477
Language: 英语
Keyword: Hydrated electron (e aq − ) ; QSAR models ; Quantum chemical calculation ; Second order rate constants ; Single electron transfer
Scopus Keyword: Activation energy ; Computational chemistry ; Dyes ; Electron transitions ; Free energy ; Gibbs free energy ; Halogenation ; Hydration ; Molecular graphics ; Molecular orbitals ; Organic pollutants ; Single electron transistors ; Structures (built objects) ; Wastewater treatment ; Water pollution ; Hydrated electron ; QSAR model ; Quantum chemical calculations ; Second-order rate constants ; Single electron transfer ; Rate constants ; aliphatic compound ; halide ; organic compound ; aliphatic hydrocarbon ; electron ; Gibbs free energy ; model ; organic pollutant ; prediction ; quantitative analysis ; quantum mechanics ; reaction kinetics ; reaction rate ; reduction ; wastewater treatment ; Article ; dehalogenation ; dipole ; electric potential ; electron transport ; electrophilicity ; energy ; enthalpy ; multiple linear regression analysis ; polymerization ; priority journal ; quantitative structure activity relation ; quantum chemistry ; reduction (chemistry) ; support vector machine ; thermodynamics ; waste water management
English Abstract: 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 e aq − ) of e aq − with organic compounds, is important for evaluating and modeling the advanced reduction processes. In this study, the k e aq − 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 (α) 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 e aq − and lower Gibbs free energy (ΔG SET ) and Gibbs free energies of activation (∆ ‡ G SET ∘ ) 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. © 2018 Elsevier Ltd
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被引频次[WOS]:3   [查看WOS记录]     [查看WOS中相关记录]
Document Type: 期刊论文
Appears in Collections:气候变化事实与影响

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Affiliation: State Environmental Protection Key Laboratory of Wetland Ecology and Vegetation Restoration, School of Environment, Northeast Normal University, Changchun, 130117, China; Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian, 116024, China; Brook Byers Institute for Sustainable Systems and School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States

Recommended Citation:
Li C.,Zheng S.,Li T.,et al. Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways[J]. Water Research,2019-01-01
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