Abstract: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 several molecular descriptors of the syn- and anti-like conformation of SQs•−. The bond lengths and angles of the quinone moiety of the SQs•− were in between the values reported for PCB quinones and hydroquinones, which i… Show more
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