Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical study

ChemPhysChem

Volumn 7, Issue 11, 2006, Pages 2331-2338

  Suárez, Ernesto ^a   Suárez, Dimas ^a   Menéndez, Maria Isabel ^a   López, Ramón ^a   Sordo, Tomás Luis ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Chlorophenols; Density functional calculations; Dioxins; Environmental chemistry; Reaction mechanisms

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; GIBBS FREE ENERGY; MOLECULAR DYNAMICS; PHENOLS; QUANTUM THEORY; RATE CONSTANTS; STATISTICAL MECHANICS; TEMPERATURE;

2 ,4-DICHLOROPHENOL; CHLOROPHENOLS; CRITICAL STRUCTURES; DIOXINS; ENVIRONMENTAL CHEMISTRY; POLYCHLORINATED DIBENZO- P - DIOXINS; RATE DETERMINING STEP; REACTION MECHANISM;

ORGANIC POLLUTANTS;

EID: 33751215540     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200600355     Document Type: Article

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