Crystal Structure, FT-IR, FT-Raman and DFT Studies on a Novel Compound [C10H9N3]4AgNO3

Abstract

A new complex of N-(pyridin-2-yl)pyridin-2-amine (NDPA) molecule, which is [C<inf>10</inf>H<inf>9</inf>N<inf>3</inf>]<inf>4</inf>AgNO<inf>3</inf>, 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. © 2016 Elsevier B.V. All rights reserved.