Free radical reaction pathway, thermochemistry of peracetic acid homolysis, and its application for phenol degradation: Spectroscopic study and quantum chemistry calculations

Environmental Science and Technology

Volumn 44, Issue 17, 2010, Pages 6815-6821

  Rokhina, Ekaterina V ^a,b   Makarova, Katerina ^b,c   Golovina, Elena A ^b,c   Van As, Henk ^b   Virkutyte, Jurate ^a  

^a UNIVERSITY OF EASTERN FINLAND   (Finland)

^b WAGENINGEN UNIVERSITY   (Netherlands)

^c MEDICAL UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AQUEOUS SOLUTIONS; ARTIFICIAL NEURAL NETWORK; B3LYP/6-31G; BASIS SETS; BOND RUPTURE; ELECTRON SPIN RESONANCE; ELECTRONIC STRUCTURE CALCULATIONS; HOMOLYSIS; HYDROXYL RADICALS; NETWORK STRUCTURES; OPERATIONAL PARAMETERS; PERACETIC ACIDS; PHENOL DEGRADATION; PROCESS PARAMETERS; QUANTUM CHEMISTRY CALCULATIONS; RADICAL REACTIONS; REACTION MECHANISM; REACTION PATHWAYS; REACTION TIME; RELEVANT REACTIONS; REMOVAL EFFICIENCIES; SEMI-EMPIRICAL METHODS; SIMULATION-BASED; SPECTROSCOPIC STUDIES; SPIN-TRAPPING TECHNIQUE; TOTAL ENERGY;

ACIDS; BIODEGRADATION; ELECTRONIC STRUCTURE; ENERGY MANAGEMENT; FREE RADICAL REACTIONS; FREE RADICALS; MAGNETIC RESONANCE; MANGANESE OXIDE; NEURAL NETWORKS; PHENOLS; REACTION KINETICS; REMOVAL; SOLUTIONS; SPECTROSCOPIC ANALYSIS; SPIN DYNAMICS; THERMOCHEMISTRY;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

AROMATIC COMPOUND; FREE RADICAL; HYDROXYL RADICAL; PERACETIC ACID; PHENOL;

AQUEOUS SOLUTION; ARTIFICIAL NEURAL NETWORK; CATALYST; DEGRADATION; ELECTRON SPIN RESONANCE; FREE RADICAL; HYDROXYL RADICAL; OPTIMIZATION; PHENOL; THERMOCHEMISTRY;

ANALYTICAL PARAMETERS; AQUEOUS SOLUTION; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONCENTRATION (PARAMETERS); CONTROLLED STUDY; DEGRADATION; ELECTRON SPIN RESONANCE; ELIMINATION REACTION; ENERGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXIDATION; QUANTUM CHEMISTRY; REACTION TIME; SIMULATION;

COMPUTER SIMULATION; CYCLIC N-OXIDES; ELECTRON SPIN RESONANCE SPECTROSCOPY; FREE RADICALS; MANGANESE COMPOUNDS; MODELS, CHEMICAL; NEURAL NETWORKS (COMPUTER); OXIDATION-REDUCTION; OXIDES; PERACETIC ACID; PHENOL; PHOSPHONIC ACIDS; QUANTUM THEORY; SPECTRUM ANALYSIS; SPIN TRAPPING; THERMODYNAMICS;

EID: 77956138430     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es1009136     Document Type: Article

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