Catalytic effects of copper on dibenzo-p-dioxin and polychlorinated dibenzo-p-dioxin generations using ab initio molecular orbital method

Mitsuhito Hirota, Junichi Kato, Nagahiro Saito, Akio Fuwa

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    The roles played by copper in dibenzo-p-dioxin formation from the precursor phenol have been investigated using ab initio molecular orbital calculation, and the following catalytic roles of copper has been identified: (i) stabilization of the total energy owing to the absorption of phenol, (ii) reduction of oxygen-hydrogen bond strength in phenol, and (iii) reduction of steric effect of hydrogen atom in pre-dioxin. The catalytic effect of copper has been shown in terms of the smaller apparent activation energy. In the case of polychlorinated dibenzo-p-dioxins generation from precursor polychlorinated phenols, the catalytic roles (i), i.e., the stabilization of the total energy of precursor, would become even stronger. On the other hand, the catalytic roles (ii) and (iii) are unchangeable regardless of the existence of substituted chlorine atom.

    Original languageEnglish
    Pages (from-to)133-146
    Number of pages14
    JournalToxicological and Environmental Chemistry
    Issue number3-4
    Publication statusPublished - 2001



    • Ab initio molecular orbital method
    • Catalyst
    • Copper
    • Dioxin

    ASJC Scopus subject areas

    • Environmental Science(all)
    • Environmental Chemistry
    • Health, Toxicology and Mutagenesis
    • Toxicology

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