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

*この研究の対応する著者

    研究成果査読

    4 被引用数 (Scopus)

    抄録

    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.

    本文言語English
    ページ(範囲)133-146
    ページ数14
    ジャーナルToxicological and Environmental Chemistry
    81
    3-4
    出版ステータスPublished - 2001

    ASJC Scopus subject areas

    • 環境科学(全般)
    • 環境化学
    • 健康、毒物学および変異誘発
    • 毒物学

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