MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.714, no.1, pp.26-36, 2021 (SCI-Expanded)
Article / Article
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
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:
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.