A novel pyrazolium salt with phthalimid functional groups synthesis spectroscopic (nmr&ft-ir) and computational analysis

Abstract

1, 2-bis (N (2-ethyl) phthalimide) -1H- pyrazolium bromide (BEPhPy). a novel Pyrazolium type N-Heterocyclic carbene salt, was synthesized with a high (87%) yield, FT-IR (Fourier transform-Infrared) and H-1 and C-13 NMR (Nuclear Magnetic Resonance) of the synthesized salt were measured experimentally. In these measurements, the peak for C-carbene was observed at 167.85ppm and acidic H was observed at 7.86ppm. Quantum mechanical calculations were performed using SPARTAN' 14 quantum chemistry software. "Density Functional Theory" (DFT / B3LYP) method and 6-31 G* basis set were used for calculating basic energy and spectroscopic values, The calculated values were found to he highly close to experimental results. 171.8 for C-carbene and 7.95ppm for acidic H. As a result of these calculations, bond lengths, bond angles FT-IR and 1H and 13C spectra were calculated. Besides, 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.