posted on 2023-05-22, 13:00authored byLi-Xue Ma, Yuan Shi, Jin-Lan Li, Bai-Hui Yang, Yan Yang, Zhi-Xu Zhou, Zhu-Yan Huang
Phenylboronic acid is a well-known bioactive molecule with a wide range of pharmacological properties. In this paper, (3-(pyrrolidine-1-yl)-5-(trifluoromethyl)phenyl) boric acid was synthesized by two steps. Its structure was characterized by IR, 1H NMR, 13C NMR and MS, its structure was confirmed by X-ray diffraction, and its crystallography and conformation were analyzed. DFT further analyzed its structure. The results show that the optimized DFT structure is consistent with the X-ray single crystal structure. The molecular electrostatic potential and frontier molecular orbital were further studied to provide reference for studying its physical and chemical properties.