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

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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

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ASJC Scopus subject areas

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

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