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

Density functional theory method at the level of b3lyp/6-31g(d,p) incombination with the polarizeable continuum model have been used to compute one-electronoxidation potentials for eighteen n-hydroxy compounds in aqueous solution. analysis ofcorrelation between the experimental oxidation potentials and the theoretically calculatedvalues revealed that notable relations existed between the experimental potentials and theeigenvalues of somo's of the n-hydroxy {-n (oh)-} derivatives.