Solvothermal synthesis, crystal structure, thermal, magnetic properties and DFT computations of a Ytterbium(III) complex derived from pyridine-2,6-dicarboxylic acid

Sharif S., Saeed M., DEGE N., Bano R., Ahmad S., Gilani M. A., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1260, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1260
  • Publication Date: 2022
  • Doi Number: 10.1016/j.molstruc.2022.132877
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: Ytterbium(III), Pyridine-26-dicarboxylic acid, In situ molecules, Magnetic properties, DFT computation, COORDINATION POLYMERS, LUMINESCENT PROPERTIES, SERIES, TB, EU, GD, LN
  • Ondokuz Mayıs University Affiliated: Yes


A new ytterbium(III) complex, (DMAH(2))(3)[Yb(Pydc)(3)].4H(2)O (1) {Pydc = Pyridine-2,6-dicarboxylate anion, DMAH(2) = Dimethylammonium} has been prepared under mild solvothermal conditions and character-ized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. The DMAH2 molecules in 1 , generated in situ from hydrolysis of N,N-dimethylformamide are responsible to assemble 2D coordination polymer through N-H center dot center dot center dot O and O-H center dot center dot center dot O h ydrogen bonding. Magnetic suscepti-bility measurements indicate that the complex ( 1 ) obeys the Curie Weiss law and the overall magnetic behavior is typical for the presence of weak antiferromagnetic exchange coupling interactions. Theoretical data for geometrical parameters of complex 1 agree well with the experimental data. Large HOMO-LUMO energy gap of 4.33 eV has provided kinetic stability to the complex 1 . NBO analysis reflects that in-tramolecular charge transfer occurred between ligand and metal orbitals with the highest stabilization energy of 1024.04 kcal/mol. The negative electrostatic potential at the nitrogen and dianionic pyridine-2,6-dicarboxylate regions confirms that these are dynamic locations for Yb(III) binding.