Experimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexes

Özdemir N., Touj N., YAŞAR S., Hamdi N., ÖZDEMİR İ.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.714, no.1, pp.26-36, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 714 Issue: 1
  • Publication Date: 2021
  • Doi Number: 10.1080/15421406.2020.1848256
  • Journal Name: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.26-36
  • Keywords: DFT, N-heterocyclic carbene, Palladium, PEPPSI complex, X-ray crystallography, CROSS-COUPLING REACTIONS, SUZUKI-MIYAURA, CATALYTIC-ACTIVITY, CRYSTAL-STRUCTURE, LIGANDS, HECK, PD, CHEMISTRY
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

Two palladium complexes bearing different ligands such as N-heterocyclic carbene (NHC), pyridine and phosphines were synthesized and characterized by FT-IR spectroscopy, X-ray crystallography and quantum-chemical computations. DFT calculations have been performed at HSEh1PBE/SDD level of theory. Intermolecular interactions have been studied through two-dimensional fingerprint plots based on Hirshfeld surface analysis. Structural parameters and spectroscopic properties of the complexes are well interpreted by DFT and TD-DFT calculations.