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Density Functional Theory Study of Semiquinone Radical Anions of Polychlorinated Biphenyls in the Syn- and Anti-like Conformation

Polychlorinated biphenyls can be metabolized to reactive metabolites, such as PCB semiquinone radical anions (SQ(•−)), whose structure and role in PCB-induced toxicity are difficult to investigate due to their relative instability. The unrestricted UB3LYP/6-311G** method was used to investigate seve...

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Detalhes bibliográficos
Main Authors: Ambati, Jyothirmai, Song, Yang, Rankin, Stephen E., Lehmler, Hans-Joachim
Formato: Artigo
Idioma:Inglês
Publicado em: 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3417754/
https://ncbi.nlm.nih.gov/pubmed/22257259
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp2077193
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