Abstract
DFT calculations were performed to predict the structures of two copper(II) azide complexes, [Cu(en)(2)(N-3)(2)] (1) and [Cu(Tmen)(N-3)(2)](2) (2), and to calculate their atomic charges and spin densities using natural bond orbital (NBO) analysis (where, en = 1,2-diaminoethane and Tmen = N,N,N',N'-tetramethylethylenediamine). A reliable assignment of the IR spectrum of complex 2 was made by DFT computations. The SEM-EDX measurements of the two complexes are also reported. The DFT optimization of 1 and 2 reveals that the theoretical models of water solvent are more effective in reproduction of the experimental structures. The results of SEM-EDX analysis described the surface morphologies and confirmed the elemental stoichiometry of the complexes.