Synthesis of a new ONNO donor tetradentate schiff base ligand and binuclear Cu(II) complex: Quantum chemical, spectroscopic and photoluminescence investigations

The Schiff base compound 3,3'-(1,4-phenylimino)-bis-[1,3-bis-(4-methoxyphenyl) propan-1-one)], formulated as C40H36N2O6, and its Cu(II) complex were synthesized and characterized by analytical analysis, various spectral techniques such as FT-IR, NMR, UV-vis, magnetic measurements and molar conductivity. Thermo gravimetric analysis (TGA and DTA) carried out to obtain information about its thermal stability. The molecular structure and spectroscopic properties of the ligand were obtained with FT-IR, H-1 and C-13 NMR, UV-vis investigations as experimentally and compared with theoretical results obtained from DFT/B3LYP/6-311 + +G(d,p) basis set. In addition to molecular calculations of the title compound, molecular electrostatic potential (MEP), dipole moments, atomic charges, HOMO-LUMO, NLO and NBO analysis were computed. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies, H-1 and C-13 NMR chemical shifts show good agreement with experimental values. Photoluminescence properties of the ligand and its Cu(II) complex were examined. (C) 2016 Elsevier B.V. All rights reserved