A new palladium(II) complex is synthesized via the treatment of unsymmetrical tetradentate Schiff base (H2LUns) with Pd(CH3COO)2. An analytical technique like combustion analysis for the estimation of C, H, and N and other spectroscopic techniques such as FT-IR and 1H NMR were used to elucidate the structural confirmation of the synthesized complex. Furthermore, the theoretical parameters of the optimized structures calculated by the DFT employing the B3LYP/Def2-TZVP level of theory were carried out to correlate the calculated findings with the actual data obtained experimentally. The spectroscopic and theoretical data findings revealed that the ligand is coordinated via phenolic oxygen and imine nitrogen atoms. Moreover, the catalytic activity of the palladium(II) complex was studied in the Suzuki-Miyaura cross-coupling reactions (SMCR).