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An  N -ethylphthalimide functionalized 1,3-dialkylbenzimidazolium salt has been synthesized and characterized by elemental analysis, FTIR,  1 H NMR, and  13 C 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.

inorganic and nano-metal chemistry

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