Computational Electrochemical Oxidation of Some N-Hydroxy Compounds in Aqueous Solution

Density functional theory method at the level of B3LYP/6-31G(d,p) in combination with the polarizeable continuum model have been used to compute one-electron oxidation potentials for eighteen N-hydroxy compounds in aqueous solution. Analysis of correlation between the experimental oxidation potentials and the theoretically calculated values revealed that notable relations existed between the experimental potentials and the eigenvalues of SOMO's of the N-Hydroxy {-N (OH)-} derivatives. Key wordsN-hydroxy Compounds, Redox Potential, Polarizeable Continuum Model, Computational Studies