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This study is based on 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1 H -pyrazole as a raw substitute material for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1 H -pyrazole and the title compound structure was confirmed by FT-IR,  1 H NMR,  13 C 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.

molecular crystals and liquid crystals

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)-1 H -pyrazole