RETRACTED: Calculation of electrode potentials of 5-(1,3-dioxo-2-phenyl-indan-2-yl)-2,3-dihydroxy-benzoic acid, molecular structure and vibrational spectra: A combined experimental and computational study

Abstract

Geometric parameters and the vibrational frequencies values of 5-(1,3-dioxo-2-phenyl-indan-2-yl)-2,3-dihydroxy-benzoic acid (DPID) and 3-(1,3-dioxo-2-phenyl-indan-2-yl)-5,6-dioxo-cyclohexa-1,3-dienecarboxylic acid (DPIDC) were computed using ab initio molecular orbital calculations (HF) and density function theory (B3LYP) methods with the 6-31G(d) basis set, respectively. The calculated IR spectrum of DPID used for the assignment of IR frequencies, is observed in the experimental FT-IR spectrum. Correlations between theoretical and experimental vibrational frequencies of the DPID molecule were 0.999. Furthermore, the electrode potentials of DPID in acetonitrile have been calculated. It was also obtained experimentally with the aid of an electrochemical technique (cyclic voltammetry) which was 236 mV. The theoretical and experimental values for the electrode potential of this compound are in excellent agreement and there are only a 0.021 and 0.018 V for B3LYP and HF methods, respectively, discrepancy between experimental and theoretical results. The agreement mutually verifies the accuracy of the experimental method and the validity of the applied mathematical model.