| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6311601 | Chemosphere | 2011 | 7 Pages |
Abstract
⺠Structure predictions of PCB quinones are of interest for toxicological studies. ⺠The inter-ring C1-C1â² bond is weakened by ortho chlorine substituents. ⺠Ortho chlorines increased the dihedral angle of PCB quinones. ⺠UB3LYP/6-311Gââ calculations yielded the best approximation. ⺠The structure of PCB quinones can be predicted using computational approaches.
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Authors
Yang Song, Jyothirmai Ambati, Sean Parkin, Stephen E. Rankin, Larry W. Robertson, Hans-Joachim Lehmler,