DFT estimates of water environment impact on the reversible 2e− + 2H+ oxidation of aniline tetramer

The conductive polymers calculations are in focus as interesting perspective for new material engineering. Thus reliable yet non time consuming theoretical approach shall be established for prediction properties of relatively cheap conducting polymers e.g. polyaniline (PANI) which can be used as sensors, supercapacitors or actuators. The density functional theory approach combined with fast solvent calculations can reach features of electron and proton processes that build unique features of PANI.