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

doi:10.1016/j.chemosphere.2007.07.017

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

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	1694-1698
Number of pages	5
Journal	Chemosphere
Volume	70
Issue number	9
DOIs	https://doi.org/10.1016/j.chemosphere.2007.07.017
State	Published - 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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10.1016/j.chemosphere.2007.07.017

Cite this

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

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.",

keywords = "Crystal structure, Dihedral angle, Dioxin-like PCBs, Environmental contaminants",

author = "Shaikh, {Nadim S.} and Sean Parkin and Gregor Luthe and Lehmler, {Hans Joachim}",

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.",

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AU - Shaikh, Nadim S.

AU - Parkin, Sean

AU - Luthe, Gregor

AU - Lehmler, Hans Joachim

N1 - 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.

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N2 - 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.

AB - 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.

KW - Crystal structure

KW - Dihedral angle

KW - Dioxin-like PCBs

KW - Environmental contaminants

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

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

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