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This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fourier Transform Infrared (FTIR) spectrum was recorded in the range from 400 cm –1  to 4000 cm –1 . The  1 H and  13 C nuclear magnetic resonance (NMR) spectra were also recorded. DFT calculations were employed to support X-ray molecular geometry and calculate IR and NMR ( 1 H and  13 C) spectral bands. The structural (bond lengths, bond angles, torsion angles) and spectral (vibrational modes and chemical shifts) parameters obtained from DFT levels (B3LYP/6-31G(d,p) and B3LYP/6-31G+(d,p)) were compared with experimental findings, and an excellent harmony between the two data was ascertained.

macedonian journal of chemistry and chemical engineering

Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies