SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF TWO SCHIFF BASE AND THEIR COPPER (II) COMPLEXES

SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF TWO SCHIFF BASE AND THEIR COPPER (II) COMPLEXES

The tridentate Schiff base ligands of (Z)-4-((3-hydroxypropyl)amino)pent-3-en-2-one (H2L1) and (Z)-3-((3-hydroxypropyl)amino)-1-phenylbut-2-en-1-one (H2L2) were derived from 3-amino-1-propanol and β-diketone derivatives. The compounds were characterized by 1H NMR, 13C NMR and IR spectrophotometry. Their copper (II) complexes were synthesized and characterized by IR and mass spectroscopy. In addition, optimum molecular geometry, frequencies and chemical shifts of hydrogen and carbon atoms of compounds were calculated by using of density functional theory (DFT) according to basis set of the B3LYP/6-311G+(d,p) for the ligands and the B3LYP/LANL2DZ for the complexes. Also, the frontier molecular orbitals (HOMO and LUMO), ionization potential energy (I), electron affinity (A), electrophilicity (ω), electronegativity (ᵡ), hardness (η) and softness (S) of the compounds were calculated.