Palladium (II) complex: Synthesis, spectroscopic studies and DFT calculations

DİKMEN G., Hur D.

CHEMICAL PHYSICS LETTERS, vol.716, pp.49-60, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 716
  • Publication Date: 2019
  • Doi Number: 10.1016/j.cplett.2018.12.018
  • Journal Name: CHEMICAL PHYSICS LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.49-60
  • Keywords: Pd (II) complex, FT-IR, Raman, NMR, DFT, DENSITY-FUNCTIONAL THEORY, QUANTUM-CHEMICAL CALCULATIONS, FT-RAMAN, CRYSTAL-STRUCTURES, IR, NMR, DERIVATIVES, SPECTRA, LIGANDS
  • Eskisehir Osmangazi University Affiliated: Yes

Abstract

Pyridine-2-Benzotriazole was synthesized by reactions of the 1H-Benzotriazol (BtH) and 2-bromopyridine and then palladium (II) complex was synthesized by the reaction of PdCl2 with Pyridine-2-Benzotriazole dissolved in toluene. Molecular structures and vibrational properties of Palladium (II) complex were carried out using FT-IR, Raman. The optimized geometric structure and vibrational wavenumbers were examined using B3LYP with SDD basis set. The structural properties were determined using NMR techniques. Further, N-15 NMR spectrum was taken to determine the nitrogen atom to which the Pd atom was attached. Moreover, HOMO-LUMO levels, chemical hardness and electrophilicity were calculated. Experimental results were compared with theoretical results.