Preparation, spectral characterization, ESR measurements and DFT calculations of Schiff base copper(II) complex

Abstract

The title compound ([CuClL(H₂O)]·2H₂O) were synthesized. The copper(II) complex in square planar geometry were identified by using elemental analysis, magnetic susceptibility, mass spectra, FT-IR, UV-Vis. and ESR techniques. DFT calculations at the UB3LYP/LANL2DZ level of theory were conducted to obtain vibrational and electronic properties of the copper(II) complex. Vibrational assignments of the observed infrared spectra of title compound were carried out based on the calculated potential energy distributions (PEDs). The sensitive measurement results indicated that the observed values were reasonable. The energy values were determined to describe electronic properties of the title molecules. Furthermore, NBO analysis was performed to analyze the hyper-conjugative stability of the molecule, molecular orbital interaction and charge delocalization.

Keywords:

• Copper(II) complex
• UB3LYP/LANL2DZ level
• ESR
• HOMO-LUMO levels