Rotational barriers for selected polyfluorobiphenyl (PFB), polychlorobiphenyl (PCB) and polybromobiphenyl (PBB) congeners

Ting Hua Tang, M. Nowakowska, J. E. Guillet, I. G. Csizmadia

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Abstract

The barrier to torsion along the central C-C bond of selected polyfluorobiphenyl (PFB), poly-chlorobiphenyl (PCB) and polybromobiphenyl (PBB) congeners of general structure C12H10-nXn (where X=H, F, Cl or Br and 0≤n≤6) was studied by the molecular orbital method using the AM1 formalism. Barrier heights of PCB congeners were related to their toxicity and barrier heights of 2,2 ',6,6 ' -tetrahalobiphenyls were related to the covalent radii of the halogens (rx) as well as to the length of the C-X bond(rc-x).

Original languageEnglish
Pages (from-to)133-146
Number of pages14
JournalJournal of Molecular Structure: THEOCHEM
Volume232
Issue numberC
DOIs
Publication statusPublished - Jul 26 1991

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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