Crystal structure, FT-IR, FT-Raman and DFT studies on a novel compound [C10H9N3]4AgNO3

•The novel crystal structure of N-(pyridin-2-yl)pyridin-2-amine was synthesized.•FT-IR spectra of the new crystal structure have been recorded at far and mid regions.•The molecular, vibrational, and some thermochemical properties have computed.•The HOMO-LUMO energies have also computed.•The calculated data have been compared with experimental ones.

A new complex of N-(pyridin-2-yl)pyridin-2-amine (NDPA) molecule, which is [C10H9N3]4AgNO3, has been synthesized for the first time and characterized by single-crystal X-ray diffraction, elemental analysis, Raman and infrared (at far and mid regions) spectroscopy. The complete vibrational frequencies, intensity of vibrational bands, optimized geometric structure, HOMO-LUMO energies, thermochemical properties and atomic charges for the compound were obtained by using density functional theory/B3LYP and LanL2DZ basis set. According to experimental results and theoretical calculations, the ligands are coordinated to the metal center in unidentate fashion.

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