Synthesis, characterization, crystal structure, Hirshfeld surface analysis, and theoretical study on a N-heterocyclic carbene salt and two NHC-palladium complexes
Küçük Resim Yok
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
N-Heterocyclic carbene, PEPPSI complex, palladium, X-ray crystallography, DFT
Kaynak
Inorganic and Nano-Metal Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
52
Sayı
4
