Electrochemical investigations and theoretical studies of biocompatible niacin-modified carbon paste electrode interface for electrochemical sensing of folic acid

The modified electrode–analyte interaction is critical in establishing the sensing mechanism and in developing an electrochemical sensor. Here, the niacin-modified carbon paste electrode (NC/CPE) was fabricated for electrochemical sensing applications. The two stable structures of the niacin were optimized and confirmed by the absence of negative vibrational frequency, at B3LYP and B3LYP-GD3BJ level and 6–311 g** basis set. The physical and quantum chemical quantities were used to explain the molecular stability and electronic structure-related properties of the niacin. The natural bond orbital (NBO) analysis was performed to disclose the donor–acceptor interactions that were a critical role in explaining the modifier–analyte interaction. The fabricated NC/CPE was used for the determination of folic acid (FA) in physiological pH by cyclic voltammetry (CV) method. The limit of detection (LOD) for FA at NC/CPE was calculated to be 0.09 µM in the linear concentration range of 5.0 µM to 45.0 µM (0.2 M PBS, pH 7.4) by CV technique. The analytical applicability of the NC/CPE was evaluated in real samples, such as fruit juice and pharmaceutical sample, and the obtained results were acceptable. The HOMO and LUMO densities are used to identify the nucleophilic and electrophilic regions of niacin. The use of density functional theory-based quantum chemical simulations to understand the sensory performance of the modifier has laid a new foundation for fabricating electrochemical sensing platforms.