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Previous computational studies on o-aminophenol have shown that the BDE of the phenolic hydroxyl group is lower than that of the amine. EPR studies on o-aminophenol are in line with these calculations demonstrating the presence of two N-bound protons in the oxidized state (see refs 90 and 96). Our own preliminary EPR simulations and DFT calculations also suggest that the structure of the radical is that shown in Scheme 1 (M. Seyedsayamdost, M. Bennati, J. Stubbe, unpublished results).
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Previous computational studies on o-aminophenol have shown that the BDE of the phenolic hydroxyl group is lower than that of the amine. EPR studies on o-aminophenol are in line with these calculations demonstrating the presence of two N-bound protons in the oxidized state (see refs 90 and 96). Our own preliminary EPR simulations and DFT calculations also suggest that the structure of the radical is that shown in Scheme 1 (M. Seyedsayamdost, M. Bennati, J. Stubbe, unpublished results).
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