Photochemical Dechlorination of 2, 3, 7, 8-, 1, 3, 6, 8-, and 1, 2, 3, 4-Tetrachlorodibenzo-p-dioxins as Studied by the Frontier-Electron Reactivity Indexes

Masakazu MAKINO; Shunsuke KAZAMA; Mamoru KAMIYA

doi:10.1248/cpb.41.1

Masakazu MAKINO, Shunsuke KAZAMA, Mamoru KAMIYA

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Keywords: environmental dioxins, photochemical dechlorination, PM3-MNDO, frontier electron reactivity index

JOURNAL FREE ACCESS

1993 Volume 41 Issue 1 Pages 1-5

DOI https://doi.org/10.1248/cpb.41.1

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Abstract

The photochemical dechlorination mechanism of 2, 3, 7, 8-, 1, 3, 6, 8- and 1, 2, 3, 4-tetrachlorodibenzo-p-dioxins(TCDDs)were theoretically studied by the parametric method 3-modified neglect of diatomic overlap (PM3-MNDO)reactivity indexes based on the frontier electron theory. The theoretical predictions were in good agreement with the experimentally postulated pathways of the photochemical dechlorimation of TCDDs.

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