L. El Foujji, K. El Bourakadi, E. Essassi
Mar 6, 2021
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Influential Citations
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Journal
Journal of Molecular Structure
Abstract
Abstract The synthesis, characterization and single crystal X-Ray diffraction structure of 2-((5-methyl-1H-pyrazol-3-yl)methyl)-1H-benzimidazole are reported. The physicochemical characterization of the title compound was performed by spectroscopic techniques like FTIR, NMR analysis and single crystal X-ray diffraction. These data, together with the computed vibrational frequencies and NMR chemical shifts at the B3LYP/6-311++G(d,p) level of theory, are in agreement, and the confirmation of the coexistence of the two Zwitterionic tautomer's in the solid-state is proven using X-ray diffraction. The electronic and structural properties were investigated by DFT method at the geometry-optimized B3LYP/6-311++G(d,p) level. The HOMO-LUMO interactions were also studied. In order to explore the biological importance of the compound, molecular docking interactions have been studied to investigate the inhibition properties of the 2-((5-methyl-1H-pyrazol-3-yl)methyl)-1H-benzoimidazole molecule, indicative of the drug likeliness behavior of the synthesized molecule.