Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups

Abstract

1,3‒bis (N‒ (3‒ethyl) phthalimide)‒benzimidazole‒3‒yum bromide (BEFIBR), a new N‒Heterocyclic carbene salt, was synthesized with high (83%) yield. FT‒IR and 1H and 13C NMR of the synthesized salt were measured experimentally. In these measurements, the peak for Ccarbene was observed at 169.35ppm and acidic H was observed at 9.65ppm. Quantum mechanical calculations were performed using SPARTAN‒14 quantum chemistry software. “Density Functional Theory” (DFT / EDF2) method and 6‒31G* Basis set were used for calculating basic energy and spectroscopic values. The calculated values were found to be very close to experimental results. 169.3 for Ccarbene and 9.65ppm for H. As a result of these calculations, bond lengths, bond angles FT‒IR and 1H and 13C spectra were calculated. In addition, the spatial stance of the molecule was predicted. The calculated values and the results found by the experimental method were compared on the figures and tables. The shape and energy values of HOMO and LUMO were calculated and tabulated.