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

Chemosphere. 2008 Feb;70(9):1694-8. doi: 10.1016/j.chemosphere.2007.07.017. Epub 2007 Aug 27.

Abstract

The crystal structure of PCB 77 (3,3',4,4'-tetrachlorobiphenyl, C(12)H(6)Cl(4)), a dioxin-like PCB congener, is described. The dihedral angle of PCB 77 is 43.94(6) degrees, 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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Crystallography, X-Ray
  • Models, Molecular
  • Molecular Structure
  • Polychlorinated Biphenyls / chemistry*
  • Polychlorinated Dibenzodioxins / chemistry*

Substances

  • Polychlorinated Dibenzodioxins
  • Polychlorinated Biphenyls