Oxidation of nitroxyl radicals: Electrochemical and computational studies

Masatoshi Shibuya, Fabio Pichierri, Masaki Tomizawa, Shota Nagasawa, Iwao Suzuki, Yoshiharu Iwabuchi

研究成果: Article査読

32 被引用数 (Scopus)

抄録

We have developed azaadamantane-type nitroxyl radicals (AZADOs) and azabicyclo-type nitroxyl radicals (ABNOs) as highly active alcohol oxidation catalysts. Herein, the electrochemical properties of these nitroxyl radicals were investigated by measuring their formal potentials using cyclic voltammetry (CV). The redox potentials were rationalized with the aid of density functional theory (DFT) calculations. A good correlation between the experimental redox potential and the DFT-computed energy differences (ΔE) between nitroxyl radicals and oxoammonium species was obtained, which shows the effectiveness of DFT in predicting the redox potentials of nitroxyl radicals. Redox potential appears to be an important factor of catalytic activity.

本文言語English
ページ(範囲)2070-2073
ページ数4
ジャーナルTetrahedron Letters
53
16
DOI
出版ステータスPublished - 2012 4 18

ASJC Scopus subject areas

  • 生化学
  • 創薬
  • 有機化学

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