Synthesis, characterization, crystal structure and DFT studies of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole

This study is based on 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole as a raw substitute material for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole and the title compound structure was confirmed by FT-IR, H-1 NMR, C-13 NMR and MS spectroscopies. At the same time, the single crystal of the compound was determined by X-ray diffraction. Density functional theory (DFT) were performed to calculate the molecular structure and the results are consistent with those of X-ray diffraction.