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analyses were performed at the B3LYP/cc-pVDZ level of theory. The structural parameters of the fully optimized compound III showed very good agreement with the single-crystal X-ray data. The enthalpies of formation for compounds I, II, III, IV, V, and VI were calculated using the complete basis set (CBS-4M) method of Petersson and coworkers in order to obtain accurate energies. The enthalpies of degradation for compounds I, II, and III were obtained from calculated enthalpies of formation according to the Hess Law and were compared with the experimental values, which were available from DSC analysis and were found to be in very good agreement.

C-NMR, UV-Vis) analyses, differential scanning calorimetry, and single crystal X-ray diffraction studies. X-ray analysis showed that the structure was crystallized in the monoclinic space group Cc with a = 9.031(2), b = 13.884(3), c = 16.910(3) Å, and Z = 4. The geometry around the cadmium atom is distorted octahedral with a CdN 3 Se 2 O setup. The N atoms of the SeCN are engaged in two strong intermolecular H-bonding interactions forming a 3D supramolecular polymeric network. The geometry and vibrational frequencies of complex 1 computed with the DFT methods (BLYP, B3LYP, B3PW91, MPW1PW91) are in better agreement with experiment than those obtained with the ab-initio method except for the bond angles. The molecular orbital diagram has been also calculated and visualized at the B3LYP/LanL2DZ level of theory. Warsaw and Springer-Verlag Berlin Heidelberg. © Versita

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