Laila El Foujji, K. E. Bourakadi, Mohamed El Mehdi Mekhzoum
Jun 1, 2020
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Journal
Journal of Molecular Structure
Abstract
Abstract In the present study, we report the synthesis, molecular structure, molecular docking, the spectral characterization such as NMR, FT-IR and FT-Raman analysis and electronic property observations of the ethyl 2-(2-(thiazol-4-yl)-1H-benzimidazol-1-yl)acetate (3).These experimental spectroscopic and X-ray diffraction data were compared to the theoretically ones. The title compound was computationally studied by using density functional theory (DFT) in its hybrid form B3LYP with 6-311G++(d,p) level. The thermal stability of the molecule was evaluated by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC), from the results it seen that the title compound was found to be stable above 249.8 °C. To support the experimental results of the target compound, the quantum chemical parameters were obtained under the density functional theory (DFT) calculations. All the experimental results have shown good correlation with the corresponding theoretical ones. Also, the calculated HOMO and LUMO energies revealed that charge transfer occurs in the molecule.