A COMPUTATIONAL STUDY ON SOME HYDRAZYL RADICALS AND CONGENERS

A number of 11 organic stable free radicals of hydrazyl type, together with their corresponding hydrazines and their anions were investigated by quantitative structure-properties relationships (QSPR). Experimental visible absorption data, pK sub(a)values and cyclic voltammetry oxidation potential E sub(ox) were correlated with bond dissociation energies (BDE), computed spin population, atomic charges and Mulliken charges. Multiple regression equations were drawn using the leave-one-out cross-validation method. It was shown that pK sub(a) and E sub(ox) give good correlation data, while BDE values cannot be estimated using the same procedure.