T. Liao, Xiangxiang Liu, Yuan-Zhi Wang
Apr 6, 2022
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Journal
Molecular Crystals and Liquid Crystals
Abstract
Abstract 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, 1H NMR, 13C 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.