Oxidation of nitroxyl radicals: electrochemical and computational studies |
| |
| Authors: | Masatoshi Shibuya Fabio Pichierri Masaki Tomizawa Shota Nagasawa Iwao Suzuki Yoshiharu Iwabuchi |
| |
| Institution: | 1. Department of Organic Chemistry, Graduate School of Pharmaceutical Sciences, Tohoku University, Aobayama 6-3, Sendai 980-8578, Japan;2. G-COE Laboratory, Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Aobayama 6-6-07, Sendai 980-8579, Japan;3. Faculty of Pharmacy, Takasaki University of Health and Welfare, 60 Nakaorui-Machi, Takasaki 370-0033, Japan |
| |
| Abstract: | 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. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
