Theoretical studies on oxidation potentials of organophosphorus compounds

A theoretical method was developed, which can successfully predict the oxidation potentials of a number of amines in CH3CN with a precision about 0.08 V. Using this method we calculated the oxidation potential values of diverse types of organophosphorus compounds in CH3CN. With these theoretical values, a scale of reliable oxidation values was constructed for the first time to organophosphorus compounds. These oxidation potential values would be helpful to synthetic chemists who need to select apt organophosphorus reagents for electrochemistry reactions. On the basis of these oxidation potential values, we also studied, for the first time, some interesting topics such as the substituent effects on the oxidation potential values of various types of organophosphorus. The differences between oxidation potential values of organophosphorus and organic amines were also discussed.