In this work, we synthesized amine functionalized graphene oxide (GOA), by using of 1-methyl, 3-butyl Imidazole ionic liquid, triphenylphosphine, 1,6-diamino hexane in DMSO medium. Afterward, dried GOA used for sulfonated graphene oxide (GOS). For improving electrochemical properties of the poly ortho aminophenol (POAP), we fabricated POAP/GOS films by electro-polymerization of POAP in the presence of GOS to serve as the active electrode for electrochemical supercapacitor. Different electrochemical methods including galvanostatic charge-discharge experiments, cyclic voltammetry and electrochemical impedance spectroscopy are carried out in order to investigate the performance of the system. Finally, the local charge and energy transfer of the molecular system is calculated, using DFT/AIM theories. Results show that the oxygen and nitrogen atoms of phenyl (Ph)/(Ph-OH) rings and-Ph-CO-N-R-N-R"-SO3H ended functional group, play domain role in intra-molecular charge and energy transfer. The major aim of this computational study method is to propose or effective design electro-chemical molecular systems having different atomic basins/functional groups response (sensitivities) to external voltage. This work introduces new most efficient materials for electrochemical redox capacitors with advantages including ease synthesis, high active surface area and stability in an aqueous electrolyte. (C) 2017 Elsevier Inc. All rights reserved.