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


Bilkan M. T., YURDAKUL Ş., Demircioglu Z., BÜYÜKGÜNGÖR O.

JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol.805, pp.108-116, 2016 (SCI-Expanded) identifier identifier

Abstract

A new complex of N-(pyridin-2-yl) pyridin-2-amine (NDPA) molecule, which is [C10H9N3](4)AgNO3, 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. (C) 2016 Published by Elsevier B.V.