Ozdemir, NamikKaloglu, MuratKaloglu, NazanGurbuz, NevinOzdemir, Ismail2024-08-042024-08-0420222470-15562470-1564https://doi.org/10.1080/24701556.2021.1897140https://hdl.handle.net/11616/99812An 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.eninfo:eu-repo/semantics/closedAccessN-Heterocyclic carbenePEPPSI complexpalladiumX-ray crystallographyDFTArticle52449350410.1080/24701556.2021.18971402-s2.0-85102454853Q3WOS:000628782400001Q4