Pd Nanoparticle/g-C3N4-OH/β-Cyclodextrin Composite asa Catalyst for CO Gasand Solvent-Free Aminocarbonylation and Formylation Reactions

Abstract This study presents a sustainable method for synthesizing a Pd(0)/g-C3N4-OH/β-CD nanocatalyst. The resultant nanocatalyst exhibited superior catalytic performance in carbon monoxide (CO) and solvent-free aminocarbonylation and formylation reactions, thereby facilitating the facile synthesis of N-(2-phenethyl)benzamides and N-phenylformamides in excellent yields under mild reaction conditions. Interestingly, the process was effectively expanded to a gram-scale reaction, producing the intended N-(2-phenethyl)benzamide and N-phenylformamide in high yields with no significant decrease in catalytic activity. The catalytic performance of the nanocatalyst arises from the synergistic interactions between palladium nanoparticles (PdNPs), the cavity of β-cyclodextrin, and the porous architecture of g-C3N4-OH. A variety of characterization techniques have been thoroughly employed to examine these interactions. The nanocatalyst exhibited recyclability up to six cycles for both reactions, with minimal Pd leaching, thereby demonstrating its robustness, industrial applicability, and sustainability as a nanocatalyst. Furthermore, the proposed reaction pathway for both aminocarbonylation and formylation reactions is supported by density functional theory (DFT) studies. Additionally, all the synthesized organic molecules were screened for ADMET analysis, and it was found that 3m, 3n, 5d, 5k, and 5l exhibited drug-like properties. Also, in silico molecular docking studies were conducted using 1JNX and 3XAO proteins, and it was found that among the screened molecules, 3m exhibited a notable docking score. Eventually, TD-DFT studies were carried out to gain molecular insights into the selected 3m, 3n, 5d, 5k, and 5l molecules. It was observed that molecule 3m exhibited a smaller band gap and excitation, whereas molecule 5k exhibited a higher band gap and excitation.