Theoretical study on the electrochemical behavior of norepinephrine at Nafion multi-walled carbon nanotubes modified pyrolytic graphite electrode

DFT-B3LYP/6-31G (d, p) and HF/6-31G (d, p) calculations are performed for deoxidized norepinephrineat (NP(R)) and its oxidized form (NP(O)). The electrochemistry of norepinephrineat (NP) was studied by cyclic voltammetry (CV) at a pyrolytic graphite electrode modified by Nafion multi-walled carbon nanotubes (MWNTs) in phosphate buffers at pH 6.0, showing that the standard electrode potential of half reaction for NP(O), H+/NP(R) is 0.75l V. This experimental standard electrode potential of half reaction is consistent with that calculated using the energies of solvation and sum of electronic and thermal free energies of NP(R) and NP(O). The frontier orbital theory and Mülliken charges of molecular explain the electrochemical behavior of CV at modified electrode well. The singlet vertical excited states for NP(R) and NP(O) are also discussed.