Density‐functional Theory on the Oxidation Potentials and Geometry Parameters of Thioxanthen Derivatives: Theory and Experiment

Abstract

DFT calculations were performed for 1‐fluoro‐4‐hydroxy‐thioxanthen‐9‐one (FHT) and 1‐Hydroxy‐3,4‐dimethyl‐thioxanthen‐9‐one (HDT). The calculated IR spectrum of FHT and HDT were used for the assignment of IR frequencies that were observed in the experimental IR spectrum. The bond lengths and bond angles for FHT and HDT compounds were optimized at B3LYP/6‐31G(d) level of the theory. Cyclic voltammetry of FHT and HDT solutions shows that oxidation electrode potentials of FHT and HDT are 809 and 1214 mV respectively. The electrode potentials were calculated using the solvation energies and the sum of electronic and thermal free energies of FHT and HDT. The theoretical and experimental values of the electrode potentials for the studied compounds are in excellent agreement.

Keywords:

• Oxidation potentials
• solvation model
• cyclic voltammetrey
• DFT
• ionization potential