Quantitative Structure-Property Relationship for Polychlorinated Biphenyls: Toxicity and Structure by Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Crystal structure and density functional theory studies of toxic quinone metabolites of polychlorinated biphenyls.
Lower chlorinated polychlorinated biphenyls (PCBs) are readily metabolized via hydroxylated metabolites to reactive PCB quinones. Although these PCB metabolites elicit biochemical changes by mechanisms involving cellular target molecules, such as the aryl hydrocarbon receptor, and toxicity by interacting with enzymes like topoisomerases, only few PCB quinones have been synthesized and their con...
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The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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ژورنال
عنوان ژورنال: Acta Chimica Sinica
سال: 2012
ISSN: 0567-7351
DOI: 10.6023/a1109302