Application of density functional theory (DFT) to study the properties and degradation of natural estrogen hormones with chemical oxidizers

Science of the Total Environment

Volumn 417-418, Issue , 2012, Pages 280-290

  Rokhina, Ekaterina V ^a   Suri, Rominder P S ^a  

^a Temple University   (United States)

Author keywords

Chemical oxidation; DFT; Estrogen hormones; Fukui function; HOMO; LUMO

Indexed keywords

CHEMICAL OXIDATION; DFT; FUKUI FUNCTIONS; HOMO; LUMO;

ANIMALS; ELECTRONIC PROPERTIES; ENDOCRINOLOGY; HORMONES; MOLECULAR ORBITALS; MOLECULES; OZONE;

DEGRADATION;

17ALPHA ESTRADIOL; EQUILIN; ESTRADIOL; ESTRIOL; ESTROGEN; ESTRONE; HYDROXYL RADICAL; OXIDIZING AGENT; OZONE;

CHEMICAL PROPERTY; DEGRADATION; DETECTION METHOD; ENVIRONMENTAL IMPACT; ESTROGENIC COMPOUND; EXPERIMENTAL STUDY; HORMONE; HYDROXYL RADICAL; MOLECULAR ANALYSIS; OXIDATION; OZONE; PROBABILITY DENSITY FUNCTION; WASTEWATER;

ARTICLE; BINDING AFFINITY; CHEMICAL BOND; DEGRADATION KINETICS; DENSITY FUNCTIONAL THEORY; ELECTROPHILICITY; MOLECULAR INTERACTION; MOLECULAR MODEL; NUCLEOPHILICITY; OXIDATION KINETICS; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; STRUCTURE ANALYSIS;

ANIMALS; EQUILIN; ESTRADIOL; ESTRONE; HUMANS; HYDROXYL RADICAL; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; OXIDANTS; OZONE; WATER POLLUTANTS, CHEMICAL;

ANIMALIA;

EID: 84857034887     PISSN: 00489697     EISSN: 18791026     Source Type: Journal    
DOI: 10.1016/j.scitotenv.2011.12.008     Document Type: Article

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