Mechanism and kinetics of ClO -mediated degradation of aromatic compounds in aqueous solution: DFT and QSAR studies
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Mechanism and kinetics of ClO -mediated degradation of aromatic compounds in aqueous solution: DFT and QSAR studies
Authors
Keywords
Density functional theory, Degradation mechanism, Rate constants, Quantitative structure-activity relationships, Chlorine oxide radical
Journal
CHEMICAL ENGINEERING JOURNAL
Volume 412, Issue -, Pages 128728
Publisher
Elsevier BV
Online
2021-01-31
DOI
10.1016/j.cej.2021.128728
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Cobalt/Peracetic Acid: Advanced Oxidation of Aromatic Organic Compounds by Acetylperoxyl Radicals
- (2020) Juhee Kim et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Discovering the importance of ClO• in a coupled electrochemical system for the simultaneous removal of carbon and nitrogen from secondary coking wastewater effluent
- (2020) Wenxiao Zheng et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Impact of DOM source and character on the degradation of primidone by UV/chlorine: Reaction kinetics and disinfection by-product formation
- (2020) Yuru Wang et al. WATER RESEARCH
- Insight into PPCP degradation by UV/NH2Cl and comparison with UV/NaClO: Kinetics, reaction mechanism, and DBP formation
- (2020) Simiao Li et al. WATER RESEARCH
- Sulfate radical mediated degradation of 5-halogenosalicylic acids: Phenoxyl radical transformation pathways
- (2020) Lei Zhou et al. CHEMICAL ENGINEERING JOURNAL
- Insights into the Mechanism of Hydroxyl Radical Mediated Oxidations of 2-Aminopurine: A Computational and Sonochemical Product Analysis Study
- (2020) Kavanal P. Prasanthkumar et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Kinetic and mechanistic investigation of water taste and odor compound 2-isopropyl-3-methoxy pyrazine degradation using UV-A/Chlorine process
- (2020) Maria Antonopoulou et al. SCIENCE OF THE TOTAL ENVIRONMENT
- Solar irradiation combined with chlorine can detoxify herbicides
- (2020) Xiujuan Kong et al. WATER RESEARCH
- Novel Visible Light-Driven Photocatalytic Chlorine Activation Process for Carbamazepine Degradation in Drinking Water
- (2020) Zihang Cheng et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Autoxidation mechanism for atmospheric oxidation of tertiary amines: Implications for secondary organic aerosol formation
- (2020) Fangfang Ma et al. CHEMOSPHERE
- Reactivity of aromatic contaminants towards nitrate radical in tropospheric gas and aqueous phase
- (2020) Bo Wei et al. JOURNAL OF HAZARDOUS MATERIALS
- A ClO -mediated photoelectrochemical filtration system for highly-efficient and complete ammonia conversion
- (2020) Fang Li et al. JOURNAL OF HAZARDOUS MATERIALS
- Determination and Environmental Implications of Aqueous-Phase Rate Constants in Radical Reactions
- (2020) Junye Ma et al. WATER RESEARCH
- Quantum chemical study on the ozonolysis mechanism of guaiacol and the structure-reactivity relationship of phenols with hydroxyl, methoxy, and methyl substituents
- (2020) Haijie Cao et al. CHEMICAL ENGINEERING JOURNAL
- Degradation of Aqueous Polycyclic Musk Tonalide by Ultraviolet-Activated Free Chlorine
- (2019) Lili Wang et al. Processes
- Oxidation Mechanisms of the UV/Free Chlorine Process: Kinetic Modeling and Quantitative Structure Activity Relationships
- (2019) Shiqing Zhou et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Pharmaceuticals of Emerging Concern in Aquatic Systems: Chemistry, Occurrence, Effects, and Removal Methods
- (2019) Manvendra Patel et al. CHEMICAL REVIEWS
- Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms
- (2019) Peter R. Tentscher et al. ACCOUNTS OF CHEMICAL RESEARCH
- Extremely Efficient Decomposition of Ammonia N to N2 Using ClO• from Reactions of HO• and HOCl Generated in Situ on a Novel Bifacial Photoelectroanode
- (2019) Yan Zhang et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Rate Constants and Mechanisms of the Reactions of Cl• and Cl2•– with Trace Organic Contaminants
- (2019) Yu Lei et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Kinetic and Theoretical Study of the Atmospheric Aqueous-Phase Reactions of OH Radicals with Methoxyphenolic Compounds
- (2019) Lin He et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Sulfate and hydroxyl radicals-initiated degradation reaction on phenolic contaminants in the aqueous phase: Mechanisms, kinetics and toxicity assessment
- (2019) Qiong Mei et al. CHEMICAL ENGINEERING JOURNAL
- Quantum chemical study on ·Cl-initiated degradation of ethyl vinyl ether in atmosphere
- (2019) Dandan Han et al. MOLECULAR PHYSICS
- Efficient degradation of N-containing organic wastewater via chlorine oxide radical generated by a photoelectrochemical system
- (2019) Xiaoya Huang et al. CHEMICAL ENGINEERING JOURNAL
- Theoretical investigation on the degradation of dibutyl phthalate initiated by OH and SO4·- in aqueous solution: Mechanism, kinetics and ecotoxicity assessment
- (2019) Jianfei Sun et al. CHEMICAL ENGINEERING JOURNAL
- Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution
- (2019) Qiong Mei et al. JOURNAL OF HAZARDOUS MATERIALS
- Rate constants of hydroxyl radicals reaction with different dissociation species of fluoroquinolones and sulfonamides: Combined experimental and QSAR studies
- (2019) Xiang Luo et al. WATER RESEARCH
- Kinetics and mechanism of OH-initiated atmospheric oxidation of organophosphorus plasticizers: A computational study on tri-p-cresyl phosphate
- (2018) Chao Li et al. CHEMOSPHERE
- Role of water on the H-abstraction from methanol by ClO
- (2018) Shanshan Tang et al. JOURNAL OF ENVIRONMENTAL SCIENCES
- Quantitative structure–activity relationships for reactivities of sulfate and hydroxyl radicals with aromatic contaminants through single–electron transfer pathway
- (2018) Shuang Luo et al. JOURNAL OF HAZARDOUS MATERIALS
- Degradation of lipid regulators by the UV/chlorine process: Radical mechanisms, chlorine oxide radical (ClO • )-mediated transformation pathways and toxicity changes
- (2018) Xiujuan Kong et al. WATER RESEARCH
- Kinetic and mechanistic aspects of hydroxyl radical‒mediated degradation of naproxen and reaction intermediates
- (2018) Shuang Luo et al. WATER RESEARCH
- Atmospheric Oxidation of Piperazine Initiated by ·Cl: Unexpected High Nitrosamine Yield
- (2018) Fangfang Ma et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- The Role of (H2O)1-2 in the CH2O + ClO Gas-Phase Reaction
- (2018) Junyao Li et al. MOLECULES
- Comparison of the UV/chlorine and UV/H2O2 processes in the degradation of PPCPs in simulated drinking water and wastewater: Kinetics, radical mechanism and energy requirements
- (2018) Kaiheng Guo et al. WATER RESEARCH
- Pharmaceuticals in the marine environment: A review
- (2018) Cecilia Y. Ojemaye et al. ENVIRONMENTAL REVIEWS
- Use of quantum-chemical descriptors to analyse reaction rate constants between organic chemicals and superoxide/hydroperoxyl (O2•−/HO2•)
- (2018) Tom M. Nolte et al. FREE RADICAL RESEARCH
- PPCP degradation and DBP formation in the solar/free chlorine system: Effects of pH and dissolved oxygen
- (2018) Zhechao Hua et al. WATER RESEARCH
- Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways
- (2018) Chao Li et al. WATER RESEARCH
- Removal of antibiotic resistance genes and control of horizontal transfer risk by UV, chlorination and UV/chlorination treatments of drinking water
- (2018) Tianyang Zhang et al. CHEMICAL ENGINEERING JOURNAL
- Mechanistic insight into degradation of endocrine disrupting chemical by hydroxyl radical: An experimental and theoretical approach
- (2017) Ruiyang Xiao et al. ENVIRONMENTAL POLLUTION
- Mechanistic Insight into the Reactivity of Chlorine-Derived Radicals in the Aqueous-Phase UV–Chlorine Advanced Oxidation Process: Quantum Mechanical Calculations
- (2017) Daisuke Minakata et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Radical Chemistry and Structural Relationships of PPCP Degradation by UV/Chlorine Treatment in Simulated Drinking Water
- (2017) Kaiheng Guo et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Benchmarking of DFT functionals for the kinetics and mechanisms of atmospheric addition reactions of OH radicals with phenyl and substituted phenyl-based organic pollutants
- (2017) Fangfang Ma et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Factors affecting the roles of reactive species in the degradation of micropollutants by the UV/chlorine process
- (2017) Zihao Wu et al. WATER RESEARCH
- Degradation of DEET and Caffeine under UV/Chlorine and Simulated Sunlight/Chlorine Conditions
- (2016) Peizhe Sun et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Roles of reactive chlorine species in trimethoprim degradation in the UV/chlorine process: Kinetics and transformation pathways
- (2016) Zihao Wu et al. WATER RESEARCH
- A DFT study on the mechanism and kinetics of reactions of pterostilbene with hydroxyl and hydroperoxyl radicals
- (2016) Juan J. Guardia et al. Computational and Theoretical Chemistry
- Quantitative Structure–Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical
- (2015) Ruiyang Xiao et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- (2009) Aleksandr V. Marenich et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Density Functionals with Broad Applicability in Chemistry
- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search