Protolytic, redox, and polar properties of diphenylamine and related reagents: Quantum-chemical evaluation

Based on the results of quantum-chemical PM3 calculations, correlations wer e found between the redox potentials (E) and the first ionization potential s of diaryamines; between the pK(a), values of diarylamines, which characte rize the protonation of the nitrogen atom and the dissociation of carboxy-s ubstituted reagents at the COOH group, and the proton affinity of diphenyla mines and carboxy-substituted anions; and between the experimental and calc ulated dipole moments (mu) of molecules. It was shown that E, pK(a), and mu can easily be estimated by quantum-chemical calculations. A method for the prediction of the selectivity of analytical reagents was developed.