JCPE Journal
Online ISSN : 1883-8367
Print ISSN : 1344-9826
Ab initio and DFT Calculations of Tetrachlorodibenzo-p-dioxins
Zun Yao WangToshio WatanabeOsamu Kikuchi
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Volume 13 (2001) Issue 4 Pages 251-254

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Abstract

HF/6-311G** and B3LYP/6-311G** calculations of tetrachlorodibenzo-p-dioxins (TCDDs) predicted that the lowest-energy isomer is not the most toxic 2, 3, 7, 8-TCDD isomer but l, 3, 6, 8-TCDD. This is contrary to the AM1 and PM3 predictions which are used for the elucidation of the isomer distribution of the TCDD homologue in combustion-derived samples.

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