Computational Studies on Anthraquinone-2-sulfonic Acid, Electrochemistry and Electronic Investigation
This research presents calculations and computation of Anthraquinone-2-sulfonic acid (AQS) electrode potentials in water. For this purpose, the DFT and HF calculation with the 6-31G basis set were utilized. The calculated values were compared with the experimental values obtained by linear sweep voltammetry. 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) were calculated in water.