Leveraging the properties of pyridine derivatives using DFT analysis to achieve breakthroughs in supercapacitance advancements

Abstract

Using non-renewable resources in energy storage has spurred the development of supercapacitors, widely applied in electric vehicles and portable electronic devices for their swift charge–discharge cycles and high-power density. Depending on their materials and energy-storage methods, supercapacitors are classified as either electrochemical double-layer capacitors or pseudocapacitors. This study synthesizes a bis(dimethyl pyridine oxalic acid)oxalate (BDPO) and evaluates its electrochemical properties through impedance analysis. The results reveal promising performance, with specific capacitance values peaking at 330.52 g/F. Scan rate optimization at 0.05 V/s proves crucial for the supercapacitor system’s highest efficient charge storage capacity. Additionally, structural confirmational analysis is done by optimized geometry, NMR analysis, and vibrational analysis also interactions are confirmed through ELF, LOL, AIM, and NBO analysis. Following an NBO assessment, crucial donor–acceptor interactions were examined. Notably, with stabilization energies of 33.36, 22.59, 10.24, 3.24, 1.73, 1.18, and 1.09 kcal/mol are caused by hyperconjugative contacts in lone pair LP (O₃₅) → σ*(N₁₄—H₁₅), LP (O₄₁) → σ*(N₂₉—H₄₂), LP (O₄₀) → σ*(O₃₃—H₃₄), LP (O₄₃) → σ*(C₁—H₂), LP (O₄₈) → σ*(C₈—H₉), LP (O₃₆) → σ*(C₂₅—H₂₈), LP (O₄₃) → σ*(C₁₆—H₁₇) significantly influenced various topological analyses, including AIM, ELF, LOL, RDG, and IGM, producing favorable outcomes.