ROTATIONAL BARRIERS FOR SELECTED POLYFLUOROBIPHENYL (PFB), POLYCHLOROBIPHENYL (PCB) AND POLYBROMOBIPHENYL (PBB) CONGENERS

被引：45

作者：

TANG, TH

NOWAKOWSKA, M

GUILLET, JE

CSIZMADIA, IG

机构：

[1] Department of Chemistry, University of Toronto, Toronto

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1991年 / 78卷

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0166-1280(91)85250-B

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The barrier to torsion along the central C-C bond of selected polyfluorobiphenyl (PFB), polychlorobiphenyl (PCB) and polybromobiphenyl (PBB) congeners of general structure C12H10-nX(n) (where X = H, F, Cl or Br and 0 less-than-or-equal-to n less-than-or-equal-to 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 (r(x)) as well as to the length of the C-X bond (r(c-x)).

引用

页码：133 / 146

页数：14

共 23 条

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