Spectroscopic Properties and Quantum Chemical Calculations of Novel Diimine Molecules and their Mononuclear Cu(II) Complexes

Abstract

Two novel Schiff base ligands, 2, 2 I -((pentane-2,4-diylidene)bis(azanylylidene))bis(4-chlorophenol) and 2, 2 I -((pentane-2,4-diylidene)bis(azanylylidene))bis(4-methylphenol) were prepared by condensation reaction of acetylacetone with 2-amino-4-chlorophenol and 2-amino-4-methylphenol, respectively. Mononuclear Cu(II) complex of each ligand was also synthesized. These compounds were characterized by elemental analyses, inductively coupled plasma optical emission spectrometry, the Fourier transform infrared spectra, UV-Vis, molar conductivity, and magnetic susceptibility measurements. The ligands have been further characterized by 1 H-and 13 C-NMR. The results suggest that the metal complexes of the ligands have a metal:ligand ratio of 1:1 and the Cu(II) ions are coordinated by the phenolic oxygen atoms and imine nitrogen atoms of the ligands. Moreover, the quantum chemical calculations of the compounds have been performed using the density functional theory. It has been found that the calculated spectroscopic values are in a good agreement with experimental data.

Electronic Structure of Two New Bis-Schiff Base Ligands using DFT Method

“…The molecular structures of some organic compounds were studied using DFT methods such as nitroaniline [6], vanillins [7-9], diazo dyes [10][11][12][13][14], and Schiff bases [15][16][17][18]. Some bis-Schiff bases and their complexes [19][20] were also reported and investigated using DFT methods.…”