حمید گلچوبیان

The study of dinuclear complexes of copper (II) is a very active research field in chemistry society and more than nine hundreds of such complexes have been structurally characterized [1, 2] so far. The main strategy for designing the polynuclear complexes is to use suitable bridging groups. Among the most common ligands used as bridging ligand in binuclear complexes are halide. In recent years, density functional theory (DFT) calculations have proved highly successful at predicting the structures and electronic properties of transition metal complexes. In addition, time-dependent density functional theory (TD-DFT) calculations allow chemists to probe the nature of the excited states of the complexes and facilitate a better understanding of the observed electronic absorption spectra [3, 4]. The main purpose of the present paper is syntheses, characterization and investigation of the structure of dinuclear copper (II) complexex of [(L) Cu (μ-X) X] 2 (where X – = F– (1), Cl – (2), Br – (3) and L = N, N-dimethyl, N'-benzyl-ethylenediamine) and assignment of their electronic absorption spectra by means of DFT and TD-DFT calculations. The calculated data is also compared with the corresponding experimental results.