Density Functional Theory-Assisted Electrochemical Sensing of Caffeic Acid Using an Iron(II) Complex of Diethyl Thiophene-2,5-Dicarboxylate-Modified Carbon Paste Electrode

Abstract

In this work, Density Functional Theory calculations along with the electrochemical technique were employed to design and evaluate an efficient sensing platform for detecting Caffeic Acid (CA). The role of electronic interactions was examined with an iron complex of thiophene-2,5-dicarboxylate modified carbon paste electrode (Fe-TDC/MCPE).DFT calculation revealed that Fe-TDC/MCPE possesses a remarkable adsorption energy of 87.86 kcal/mol on the carbon surface to enable efficient charge transfer processes with a maximum at Fe metal sites. On the other a.