Computational and Electrochemical Studies on the Redox Reaction of 2-(2,3-Dihydroxy Phenyl)-1,3- Dithiane in Aqueous Solution

نویسندگان
MAZLOUM-ARDAKANI, M. ID 1
FARROKHPOUR, H. ID 2
BEITOLLAHI, H. ID 3
KHOSHROO, A. R. ID 4

1 Yazd University, I.R. Iran

2 Isfahan University of Technology, Iran

3 Yazd University, I.R. Iran

4 Isfahan University of Technology, Iran

doi
10.22052/ijmc.2012.5227
چکیده

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).

کلیدواژه‌ها
redox reaction, Density functional theory, Computational chemistry, Cyclic Voltammetry