Synthesis and spectroscopic properties of a copper(II) binuclear complex of a novel tetradentate asymmetrical Schiff base ligand and its DFT study

A new asymmetrical Schiff base ligand (SBHBP) and its binuclear Cu(II) complex have been synthesized. The molecular structures and spectroscopic properties of the ligand and its complex were experimentally characterized by spectroscopic techniques and computationally by the density functional theory (DFT) method. A potential surface scan study was carried out and the most stable geometry of the SBHBP ligand was confirmed. The theoretical vibrational frequencies are in good agreement with the experimental values. Additionally, Mulliken and NBO atomic charges, NMR analysis, molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) analysis of the SBHBP ligand were also investigated using theoretical calculations.159