Exploration of Na₂CaP₂O₇ as a Nanocatalyst for Eco-conscious Synthesis of 4H-Pyran Derivatives: Computational Examination Utilizing DFT and Docking Techniques

The synthesis of 4H-Pyran derivatives via a one-pot approach using a nanostructured Na₂CaP₂O₇ catalyst in a heterogeneous medium is reported in this study. To our understanding, this particular catalyst has not been employed in previous instances for the synthesis of 4H-Pyran derivatives. The significance of this catalyst, due to its non-toxicity and large surface area, offers good yields with minimum by-product generation. Several characterization techniques, including X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), Fourier transform infrared (FT-IR), Brunauer–Emmett–Teller (BET) study, and various spectroscopic techniques (¹H NMR, ¹³C NMR, and FT-IR), were employed to examine the different steps of our work. For the first time, X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) calculations were used to perform elemental analysis of the nano-catalyst and to elucidate the mechanism of 4H-Pyran molecule synthesis, demonstrating the pivotal role of Na₂CaP₂O₇ in this reaction. The synthesized 4H-Pyran derivatives were evaluated for their antibacterial activity by analyzing their interactions with AutoDock. The results revealed binding energies ranging from − 6.4 to − 7.8 kcal/mol, with compound 4k exhibiting the highest binding affinity. These findings highlight the catalytic promotion of Na₂CaP₂O₇, suggesting its potential as a valuable catalyst for 4H-Pyran synthesis.