Abstract
AbstractIn this work, a pyrimidine-based ligand,N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2,1, were prepared and identified by elemental analysis, FT-IR,1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of1revealed octahedrally coordinated cadmium centers with a CdN4Br2environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of1, the N–H · · · Br hydrogen bonds form motifs such asR22(12, 14), R66(24, 26, …, 46).${\rm{R}}_{\rm{2}}^{\rm{2}}(12,{\rm{ }}14),{\rm{ R}}_{\rm{6}}^{\rm{6}}(24,{\rm{ }}26,{\rm{ }} \ldots ,{\rm{ }}46).$The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.
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