Computational Prediction of Dobutamine Redox Potential: Theoretical and Experimental Investigation
نویسندگان
1 Department of Chemistry, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran
2 Department of Statistics, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran
3 Department of Chemistry, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran
4 Department of Chemistry, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran
5 Department of Agriculture, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran
doi
10.30473/ijac.2021.59942.1206چکیده
Computational and experimental approach on standard redox potential of dobutamine was developed in aqueous media. A direct and indirect calibrated B3LYP/6-311++G (d, p) method predicted the aqueous phase redox potential of dobutamine as 0.850 V Respectively. The electronic densities of dobutamine calculation at oxidation and reduction state in HOMO and LUMO proved that energies of dobutamine LUMO in oxidation form are lower than dobutamine LUMO in reduction. Therefore, the electron transfer from HOMO to LUMO in dobutamine oxidation form is easier than in dobutamine reduction form. The experimental E° was obtained using cyclic voltammetry at activated glassy carbon electrode as 0.79V versus SHE. The results show that there is a satisfactory agreement between the experimental and computational standard potential value of dobutamine.
