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

The title compound ([CuClL(H2O)]center dot 2H(2)O) 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.

Automated summary

The synthesized copper(II) complex was confirmed using various techniques, with DFT calculations and NBO analysis providing insights into its vibrational and electronic properties. The results of the study indicate that the synthesis was successful and the compound possesses reasonable properties.