Computational and electrochemical studies on the redox reaction of 2-(2,3-dihydroxy phenyl)-1,3- dithiane in aqueous solution

Document Type: Research Paper

Authors

1 Yazd University, I.R. Iran

2 Isfahan University of Technology, Iran

Abstract

Electrode potential of 2-(2,3-dihydroxy phenyl)-1,3-dithiane (DPD) was investigated by means of cyclic voltammetry (CV) at various potential scan rates. The calculated value was compared with the experimental value obtained by cyclic voltammetry (CV). All experiments were done in aqueous phosphate buffer solutions at different pHs. The experimental redox potential of DPD was obtained to be 0.753 V versus SHE (Standard Hydrogen Electrode). DFT-B3LYP calculations using 6-311++G** basis set were performed to calculate the absolute redox potential of DPD. The calculated value of the redox potential relative to SHE is 0.766 V which is in good agreement with the experimental value (0.753).

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