Synthesis, crystal structure, density functional theory and vibration analysis of 5-(4-fluorophenyl)-1H-pyrazol-3-amine

Abstract

A pyrazole ring derivative 5-(4-fluorophenyl)-1H pyrazole-3-amine was synthesized. The title compound was characterized by 1H NMR, 13C NMR, MS, FT-IR, and single crystal X-ray diffraction. The optimized molecular crystal structure was determined by B3LYP/6-311 + G(2d, p) functional method and based on density functional theory (DFT) calculation. Hirshfeld surface analysis illustrates the study of non-covalent interactions in the title compound. The molecular electrostatic potential (MEP) and major molecular orbitals (FMOs) of the title compounds were analyzed by computational method. Finally, infrared vibration analysis was performed on the target compound.