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

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

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, cilt.714, sa.1, ss.26-36, 2021 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 714 Sayı: 1
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1080/15421406.2020.1848256
  • Dergi Adı: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.26-36
  • Anahtar Kelimeler: DFT, N-heterocyclic carbene, Palladium, PEPPSI complex, X-ray crystallography, CROSS-COUPLING REACTIONS, SUZUKI-MIYAURA, CATALYTIC-ACTIVITY, CRYSTAL-STRUCTURE, LIGANDS, HECK, PD, CHEMISTRY
  • İnönü Üniversitesi Adresli: Evet

Özet

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.