Synthesis, characterization, crystal structure, Hirshfeld surface analysis, and theoretical study on a N-heterocyclic carbene salt and two NHC-palladium complexes

Özdemir N., KALOĞLU M., Kaloglu N., GÜRBÜZ N., ÖZDEMİR İ.

INORGANIC AND NANO-METAL CHEMISTRY, vol.52, no.4, pp.493-504, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 52 Issue: 4
  • Publication Date: 2022
  • Doi Number: 10.1080/24701556.2021.1897140
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.493-504
  • Keywords: N-Heterocyclic carbene, PEPPSI complex, palladium, X-ray crystallography, DFT
  • Ondokuz Mayıs University Affiliated: Yes


An N-ethylphthalimide functionalized 1,3-dialkylbenzimidazolium salt has been synthesized and characterized by elemental analysis, FTIR, H-1 NMR, and C-13 NMR spectroscopy. Crystal structures of the salt and two palladium complexes were determined by single-crystal X-ray diffraction studies. Theoretical calculations were obtained by density functional theory (DFT) methods at the HSEh1PBE/SDD level of theory. Structural parameters of the compounds are well represented by DFT calculations. Noncovalent interactions in the compounds have also been studied through two-dimensional fingerprint plots based on Hirshfeld surface analysis. Frontier molecular orbitals (HOMO-LUMO) and their energy gap were determined to explore the stability of the molecules. The large HOMO-LUMO energy gaps point out a high kinetic stability of the compounds in their electron transfer.