Crystal structure and density functional theory studies of toxic quinone metabolites of polychlorinated biphenyls

Chemosphere

Volumn 85, Issue 3, 2011, Pages 386-392

  Song, Yang ^a,b   Ambati, Jyothirmai ^c   Parkin, Sean ^d   Rankin, Stephen E ^c   Robertson, Larry W ^b   Lehmler, Hans Joachim ^b  

^a SOUTHWEST UNIVERSITY   (China)

^b UNIVERSITY OF IOWA   (United States)

^c UNIVERSITY OF KENTUCKY   (United States)

^d UNIVERSITY OF KENTUCKY   (United States)

Author keywords

Dihedral angle; Ground state energies; Metabolite; Quinone; Solid state structure

Indexed keywords

BIOMOLECULES; BOND LENGTH; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; DIHEDRAL ANGLE; GROUND STATE; METABOLITES; MOLECULAR STRUCTURE; MOLECULES; ORGANIC POLLUTANTS; POLYCHLORINATED BIPHENYLS; QUINONE; RISK ASSESSMENT; SYNTHESIS (CHEMICAL); TOXICITY;

ARYL HYDROCARBON RECEPTOR; CONFORMATIONAL PROPERTIES; DENSITY FUNCTIONAL THEORY STUDIES; GROUND-STATE ENERGIES; HYDROXYLATED METABOLITES; POLYCHLORINATED BIPHENYL (PCBS); SOLID-STATE STRUCTURES; THREE-DIMENSIONAL STRUCTURE;

CRYSTAL STRUCTURE;

2 (2 CHLOROPHENYL) [1,4]BENZOQUINONE; 2 (2,5 DICHLOROPHENYL) [1,4]BENZOQUINONE; 2 (3 CHLOROPHENYL) [1,4]BENZOQUINONE; 2 (3,5 DICHLOROPHENYL) [1,4]BENZOQUINONE; 2 (4 CHLOROPHENYL) [1,4]BENZOQUINONE; DNA TOPOISOMERASE; POLYCHLORINATED BIPHENYL; QUINONE DERIVATIVE; UNCLASSIFIED DRUG;

BIOCHEMISTRY; CHEMICAL BONDING; CHLORINE; CRYSTAL STRUCTURE; ENVIRONMENTAL FATE; ENZYME ACTIVITY; METABOLITE; ORGANIC COMPOUND; PCB; QUANTUM MECHANICS; SOLID; TOXIC SUBSTANCE;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; SOLID STATE; STRUCTURE ANALYSIS; TOXICITY TESTING;

EID: 80555123069     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2011.07.004     Document Type: Article

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