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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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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| 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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