ab initio MO Optimization of Molecular Structures of Fluoro- and Chloro-Substituted Dibenzo-p-dioxines and the Effect of Halogen Substitution at the 2,3,7,8-Positions on Metabolic Attack

Full ab initio optimizations were performed on the molecular structures of 24 fluorinated and chlorinated dibenzodioxines (PFDD/PCDD ) and dibenzofurans (PFDF/PCDF). Reasonable agreement was found by comparing the geometries of four calculated structures with known X-ray data from the literature. Fo...

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Veröffentlicht in:	Zeitschrift für Naturforschung. B, A journal of chemical sciences A journal of chemical sciences, 1997-11, Vol.52 (11), p.1418-1431
Hauptverfasser:	Weber, Roland, Kühn, Till, Hagenmaier, Hanspaul, Häfelinger, Günter
Format:	Artikel
Sprache:	eng
Schlagworte:	Calculated Influence on Metabolic Attack Fluoro- and Chloro-Substituted Dibenzo-p-dioxines Molecular Geometries
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