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 andIR spectrophotometry. Their copper (II) complexes were synthesized and characterized by IR and massspectroscopy. In addition, optimum molecular geometry, frequencies and chemical shifts of hydrogenand carbon atoms of compounds were calculated by using of density functional theory (DFT) accordingto 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), electronaffinity (A), electrophilicity (ω), electronegativity (ᵡ), hardness (η) and softness (S) of the compoundswere calculated.

کلیدواژه ها:

Schiff bases ، 3-Amino-1-propanol ، β-Diketone ، Copper(II) complexes