Synthesis and application of SBA-Pr-N-Is@Pd as an efficient catalyst in the reduction of nitroarenes: Experimental and DFT insights.

The reduction of nitroaromatic compounds is so important in organic chemistry and drug synthesis. For this reason, the design and synthesis of new catalysts are so important. In this research, mesoporous compounds were used to design new hybrid organic-inorganic materials. Therefore, SBA-Pr-NH was functionalized by isatin to produce SBA-Pr-N-Is, which was decorated with palladium to obtain SBA-Pr-N-Is@Pd. Its structure was characterized utilizing various methods. DFT insights were employed to investigate the structural, electronic, and quantum reactivity properties of Pr-N-Is and its palladium-complexed form, Pr-N-Is@Pd, to understand their catalytic potential. The significant decrease in the HOMO-LUMO energy gap from 4.05 eV (Pr-N-Is) to 1.45 eV (Pr-N-Is@Pd) suggests enhanced electronic conductivity and reactivity upon Pd coordination. The primary goal was to precisely determine the interaction site between Pr-N-Is and the Pd(II) metal ion. SBA-Pr-N-Is@Pd was examined as a catalyst in the reduction of nitroaromatic compounds, which were substituted with both electron-withdrawing and electron-donating groups using NaBH as the reducing agent. As the obtained results, the reducible carbonyl, nitrile, and aldehyde functional groups were effectively preserved in the derivatives of nitroarene.