The three-dimensional structure of 3,3′,4,4′-tetrachlorobiphenyl, a dioxin-like polychlorinated biphenyl (PCB)

Nadim S. Shaikh, Sean Parkin, Gregor Luthe, Hans Joachim Lehmler

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

The crystal structure of PCB 77 (3,3′,4,4′-tetrachlorobiphenyl, C12H6Cl4), a dioxin-like PCB congener, is described. The dihedral angle of PCB 77 is 43.94(6)°, which is slightly larger than calculated or experimental dihedral angles of biphenyl derivatives in solution but smaller than experimental dihedral angles in the gas phase.

Original languageEnglish
Pages (from-to)1694-1698
Number of pages5
JournalChemosphere
Volume70
Issue number9
DOIs
StatePublished - Feb 2008

Bibliographical note

Funding Information:
N.S.S. and G.L. both thank the Alexander von Humboldt Foundation (Bonn, Germany) for a post-doctoral research fellowship. This research was supported by Grant ES05605, ES012475 and ES013661 from the National Institute of Environmental Health Sciences, NIH, and MRI Grant #0319176 (S.P.) from the National Science Foundation. Contents of this manuscript are solely the reponsibility of the authors and do not necessarily represent the official views of the NIEHS, NSF or Alexander von Humboldt Foundation.

Keywords

  • Crystal structure
  • Dihedral angle
  • Dioxin-like PCBs
  • Environmental contaminants

ASJC Scopus subject areas

  • Environmental Engineering
  • Environmental Chemistry
  • General Chemistry
  • Pollution
  • Health, Toxicology and Mutagenesis

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