Enhanced Hydrazine Electrooxidation through Benzofuran Derivatives Containing α,β-Unsaturated Dicyano Groups: Synthesis, Electrocatalytic Performance, and Insights from DFT and Topological Analysis

This study presents an efficient synthetic strategy for the preparation of benzofuran derivatives (<b>4A-4L</b>) featuring an α,β-unsaturated dicyano moiety and evaluates their electrocatalytic performance in hydrazine electrooxidation. The synthesis proceeds through a four-step sequence under mild conditions, combining Sonogashira coupling, iodocyclization, Suzuki-Miyaura coupling, and Knoevenagel condensation, resulting in high-yield products. The structures of the synthesized compounds were characterized using ¹H NMR, ¹³C NMR, FT-IR, and mass spectrometry. Their electrochemical properties were investigated as potential anode catalysts for hydrazine fuel cells through cyclic voltammetry (CV), chronoamperometry (CA), and electrochemical impedance spectroscopy (EIS). Among the screened catalysts, compound (<b>4A</b>) demonstrated the highest electrocatalytic activity, achieving a current density of 38.85 mA/cm², establishing it as an effective candidate for hydrazine fuel cells. Additionally, computational studies using density functional theory (DFT) calculations and topology analysis provided further insights into the catalytic performance of compound (<b>4A</b>), reinforcing its potential for use in hydrazine fuel cells.