Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone

DFT (B3LY/6-31G(d) and B3PW91/6-31G(d)) calculations are performed for l-adrenaline and adrenalinequinone. The calculated IR spectrum of l-adrenaline is used for the assignment of IR frequencies that are observed in the experimental IR spectrum. Cyclic voltammetry with a platinum electrode of l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for l-adrenaline and adrenalinequinone is 0.803 V. Standard electrode potential of half reaction for l-adrenaline and adrenalinequinone is calculated using the energies of solvation and the sum of electronic and thermal free energies of l-adrenaline and adrenalinequinone.