DFT and Experimental Study of Electronic, Absorption and FT-IR Spectral Properties of
Cu(II) Complex of Pyridine-Amide Ligand with Appended Ether Functionality

The electronic structure, TD-DFT and FT-IR vibrational frequencies of copper(II) complex viz.
[Cu(II)L2], L = deprotonated form of N-(2-methoxyphenyl)benzamide] were investigated by DFT
calculation and experimental studies. The optimized structure reveals distortion in the octahedral geometry
of the complex. The magnetic orbitals, spin-density plot and orbitals involved in calculated electronic
transitions from TD-DFT were all identified. Theoretical and experimental data were in comparable
agreement.