Regioselectivity on the cooxidation of 5,6-dihydroxyindole and its 2-carboxy derivative from the quantum chemical calculations

Hidekazu Okuda, Kazumasa Wakamatsu, Shosuke Ito, Takayuki Sota

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    We report the heterodimerization of eumelanin precursors from the quantum chemical calculations using a general-purpose reactivity indicator. 5,6-Dihydroxyindole (DHI), its 2-carboxy derivative (DHICA), and related molecules are under consideration. Molecules participating in the reaction have been identified from the electron transfer probability. The heterodimerization has been demonstrated to be the electron-transfer-controlled reaction. The theoretical prediction is in good agreement with the result of the previous cooxidation of DHI and DHICA.

    Original languageEnglish
    Pages (from-to)226-229
    Number of pages4
    JournalChemical Physics Letters
    Volume490
    Issue number4-6
    DOIs
    Publication statusPublished - 2010 Apr 26

    Fingerprint

    Regioselectivity
    electron transfer
    Derivatives
    Molecules
    Electrons
    molecules
    reactivity
    predictions
    5,6-dihydroxyindole
    eumelanin

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Physics and Astronomy(all)

    Cite this

    Regioselectivity on the cooxidation of 5,6-dihydroxyindole and its 2-carboxy derivative from the quantum chemical calculations. / Okuda, Hidekazu; Wakamatsu, Kazumasa; Ito, Shosuke; Sota, Takayuki.

    In: Chemical Physics Letters, Vol. 490, No. 4-6, 26.04.2010, p. 226-229.

    Research output: Contribution to journalArticle

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