Molecular orbital studies on brominated diphenyl ethers. Part I-conformational properties

Chemosphere

Volumn 59, Issue 7, 2005, Pages 1033-1041

  Hu, Jiwei ^a   Eriksson, Lars ^b   Bergman, Åke ^c   Kolehmainen, Erkki ^d   Knuutinen, Juha ^d   Suontamo, Reijo ^d   Wei, Xionghui ^a  

^a PEKING UNIVERSITY   (China)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c STOCKHOLM UNIVERSITY   (Sweden)

^d UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

Ab initio and DFT studies; Brominated diphenyl ethers; Conformational properties; Energy maps; Semiempirical studies

Indexed keywords

CONFORMATIONS; DATA ACQUISITION; FLAME RETARDANTS; HORMONES; POLYCHLORINATED BIPHENYLS; PROBABILITY DENSITY FUNCTION; X RAY CRYSTALLOGRAPHY;

CONFORMATIONAL ANALYSES; POLYBROMINATED DIPHENYL ETHERS (PBDE); SELF-CONSISTENT FIELD MOLECULAR ORBITAL (SCF-MO); THYROID HORMONES;

ETHERS;

2,2',4,6' TETRABROMODIPHENYL ETHER; 2,3,4,4',5,6 HEXABROMODIPHENYL ETHER; DIPHENYL ETHER DERIVATIVE; POLYBROMINATED BIPHENYL; UNCLASSIFIED DRUG;

HEALTH RISK; PBDE;

AB INITIO CALCULATION; ARTICLE; BROMINATION; CALCULATION; CONFORMATION; DENSITY FUNCTIONAL THEORY; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; QUANTUM CHEMISTRY; X RAY CRYSTALLOGRAPHY;

EID: 16844376628     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2004.11.028     Document Type: Article

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