Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo3,4‐d1,2,4triazolo1,5‐apyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Four novel Pd (II), Cu (II), VO (II), and Ag(I) complexes were prepared from benzimidazole ligand through bidentate chelating mode. Alternative spectral and analytical tools were applied to elucidate their structural and molecular formulae. This study was extended to investigate stability and stoichiometry of complexes in solution, using standard methods. In addition, the best atomic distribution within structural forms was obtained via the density functional theory (DFT) method. This computational study fed us with significant physical characteristics for differentiation. Also, DFT/time‐dependent DFT computations were performed applying (B3LYP/6‐311++Gd,p/aug‐cc‐pVTZ/aug‐cc‐pVTZ‐PP) level in order to investigate the electronic behavior of the compounds. These results demonstrated good agreement with the experimental data. Computational data discriminate Pd (II) complex by some physical features, which may be promising in the catalytic field. This complex was selected to play a catalytic function to synthesize 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo3,4‐d1,2,4triazolo1,5‐apyrimidine derivatives using microwave irradiation in a one‐pot reaction. The catalyst was selected for this application based on the history of Pd (II) complexes and the properties expected theoretically. A condensation reaction for 3‐methyl‐5‐pyrazolone, aromatic aldehyde, and 5‐aminotetrazole was carried out under mild reaction conditions by microwave irradiation. All reaction conditions were optimized among those variable Lewis acid catalysts in comparison with our new complexes. DOBPAPd catalyst displayed superiority in overall trials with high yield, short time, and green conditions (solvent H 2 O/EtOH). Also, the recovery of hetero catalyst was succeeded and reused by the same efficiency up to five times after that the efficiency was reduced. The mechanism of action was proposed based on the ability of Pd (II) for adding extra‐bonds over z ‐axis and supported by theoretical aspects.