Calculation of Standard Electrode Potential and Study of Solvent Effect on Electronic Parameters of Anthraquinone-1-carboxylic Acid
This research presents calculations and computation of Anthraquinone-l-carboxylic acid (CAQ) electrode potentials in water. For this purpose, the DFT calculations with the 6-31G basis set were utilized. The calculated values were compared with the experimental values obtained by linear sweep voltammetry. The observed and the calculated changes in the reduction potential of the CAQ differed from those of the reference compound (catechol), being less than 20 mV. In this way, a method was provided, by which the reduction potentials of the related molecules could be predicted very accurately. Actually, the resulting data illustrated that the method was likely to be useful for the prediction of biomolecules electrode potentials in different aprotic solvents. The bond lengths, bond angles, dipole moment, electron affinity, ionization potential, electronegativity, absolute hardness, highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO) of the studied compounds were calculated in water.