Synthesis and density functional theory study of functionalized Oxazolidine-2-ones using a novel MnFe2O4@SiO2-SiO3H magnetic nanocatalyst

Abstract

This study introduces MnFe₂O₄@SiO₂-SiO₃H as a novel magnetic catalyst and thoroughly investigates its structure, catalytic activity, and reusability. The synthesis of the magnetic catalyst was meticulously characterized using an array of analytical techniques. Utilizing MnFe₂O₄@SiO₂-SiO₃H, the synthesis of functionalized oxazolidine-2-ones were performed, versatile compounds widely employed in chiral auxiliaries, protecting groups, and medicinal chemistry. Remarkably, the two-step process from chalcones demonstrated one of the shortest reported pathways, highlighting the efficiency of our novel nanocatalyst. To elucidate the stability and reactivity of the synthesized products, we employed Density Functional Theory (DFT) calculations, including molecular electrostatic potential (MEP) mapping and reactivity indices such as electronegativity, electrophilic index, softness, and hardness, as well as frontier molecular orbitals (HOMO-LUMO). Furthermore, our investigations extended to the recycling capabilities of the nanocatalyst. Through a comprehensive evaluation of at least five reaction cycles, MnFe₂O₄@SiO₂-SiO₃H showcased a remarkable retention of activity (97–92 %), reaffirming its reusability and long-term potential. Our research presents MnFe₂O₄@SiO₂-SiO₃H as a highly effective and recoverable nanomagnetic catalyst for organic reactions, with demonstrated applications in synthesizing functionalized oxazolidine-2-ones. As such, our findings offer a promising alternative to traditional methods, presenting new opportunities in catalysis and materials science.