Synthesis, characterization and DFT/TD-DFT studies on molecular structure, vibration and absorption spectra of binuclear copper (II) complexes

The coordination chemistry and absorption spectra of transition metal complexes has beeninvestigated for over 40 years. It was noted that the nature of the transition observed in theelectronic absorption spectra derived ligands and complexes was uncertain and only atentative assignment of the spectra was possible. In recent years, density functional theory(DFT) and time-dependent (TD-DFT) calculations have proved highly successful atpredicting the structures and electronic properties of transition metal complexes and allowchemists to probe the nature of the excited states of complexes and facilitate a betterunderstanding of observed electronic absorption spectra [1, 2].