Abstract: Electrochemical behavior of nitrobenzene,1,3-dinitrobenzene,1-methyl-4-nitro-benzene and 1-chloro-2,4-dinitrobenzene were studied at the dropping mercury electrode.And at the same time,the reactive activity (including charge distribution and molecular energy) of these 4 derivatives were calculated theoratically by the quantum theory.It was found that the results obtained by the electrochemical experiments were in consistency with those obtained by theoratical calculation.Based on these facts,a method of predication of electrochemical activity of molecules of some compounds by theoratical calculation was proposed.