0000000000388248

AUTHOR

Xionghui Wei

showing 2 related works from this author

Molecular orbital studies on brominated diphenyl ethers. Part II—reactivity and quantitative structure–activity (property) relationships

2005

Polybrominated diphenyl ethers (PBDEs) are widely used as flame retardants and are increasingly turning up in the environment. Their structural similarities to polychlorinated biphenyls and thyroid hormones suggest they may be a risk to human health. The present study examines the reactivity of brominated diphenyl ethers (BDEs) on the basis of the electronic structures as calculated by semiempirical AM1 self-consistent field molecular orbital (SCF-MO) method. Frontier orbital energies were used to elucidate the reactivity of BDEs in electrophilic, nucleophilic and photolytic reactions. From an examination of the frontier electron densities, the regioselectivity, or orientation, of metabolic…

Thyroid HormonesQuantitative structure–activity relationshipChromatography GasEnvironmental EngineeringHealth Toxicology and MutagenesisPolybrominated BiphenylsMolecular ConformationQuantitative Structure-Activity RelationshipEtherChemistry Techniques AnalyticalMass Spectrometrychemistry.chemical_compoundPolybrominated diphenyl ethersComputational chemistryAb initio quantum chemistry methodsEnvironmental ChemistryOrganic chemistryMolecular orbitalReactivity (chemistry)LuciferasesFlame RetardantsPhenyl EthersPublic Health Environmental and Occupational HealthRegioselectivityGeneral MedicineGeneral ChemistryPollutionchemistryElectrophileChemosphere
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Molecular orbital studies on brominated diphenyl ethers. Part I—conformational properties

2005

Polybrominated diphenyl ethers (PBDEs) are widely used as additive flame retardants and quantities in the environment are on the rise. Because they are structurally related to polychlorinated biphenyls and also to thyroid hormones, there is serious concern that PBDEs may pose a danger to human health. Knowledge of their conformational properties is key to assessing their environmental fate and risk. The conformational properties of PBDEs were investigated by quantum chemical methods including semiempirical self-consistent field molecular orbital (SCF-MO), ab initio SCF-MO and density functional theory (DFT). Conformational analyses of model congeners 2,2',4,6'-tetrabromodiphenyl ether and 2…

Models MolecularEnvironmental EngineeringStereochemistryPhenyl EthersHealth Toxicology and MutagenesisPolybrominated BiphenylsMolecular ConformationPublic Health Environmental and Occupational HealthAb initioEtherGeneral MedicineGeneral ChemistryPollutionBrominated Diphenyl EthersChemistry Techniques Analyticalchemistry.chemical_compoundPolybrominated diphenyl etherschemistryComputational chemistryAb initio quantum chemistry methodsEnvironmental ChemistryMolecular orbitalDensity functional theoryConformational isomerismFlame RetardantsChemosphere
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