Synthesis, spectroscopic properties and DFT studies of copper(II) complex of (E)-1-((2,4-dichlorophenylimino)methyl)naphthalen-2-ol

Abstract The copper(II) complex of Schiff base ligand was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2,4-dichlorobenzenamine. The complex was characterized by FT-IR and UV–Vis. spectroscopies and single-crystal X-Ray diffraction technique. The molecular geometric structure analysis, vibrational frequencies, electronic absorption spectroscopy and frontier molecular orbital energies of the Cu(II) complex were calculated by using density functional theory calculations with the B3LYP/6−311++G(d,p)//LanL2DZ level in the ground state. The vibrational analysis was performed to investigate metal-ligand and intra-ligand vibrations. The frontier molecular orbital (HOMOs and LUMOs) analyses were studied to determine charge transfers and electronic transitions in the complex. The electronic configuration, natural charge and coordination environment of the Cu(II) center metal ion were supported with natural bond analysis. The obtained calculation values were compared with experimental values.