Experimental and theoretical studies on molecular structures and vibrational modes of novel compounds containing silver

Resumo

The two novel silver containing complexes of N-(pyridin-2-yl)pyridin-2-amine (NDPA) molecule has been synthesized and characterized by elemental analysis, FT-Raman and FT-IR (at far and mid regions) spectroscopies. The optimized geometries of the compounds were obtained by using DFT/B3LYP method with LANL2DZ basis set for the (C₁₀H₉N₃) · AgNO₃ and B3LYP method with DGDZVP basis set for the (C₁₀H₉N₃) · AgClO₄. The vibrational frequencies and their IR and Raman intensities were determined by theoretical methods. In addition, the HOMO-LUMO energies, thermochemical properties and atomic charges for the complexes were obtained in same level of theory. The experimental and theoretical results show that the silver atoms are coordinated to ligands in bidentate fashion. In addition, in the structures of complexes there are intra-molecular interactions. The oxygen atoms of nitrate and perchlorate are bonded to ligand via hydrogen bonds.