Synthesis, single crystal X-ray analysis and vibrational spectral studies of 2-(pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Abstract

2-(Pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyridine is a synthetic intermediate containing nitrogen-containing heterocycle and borate ester group. The title compound was obtained through nucleophilic substitution reaction and Suzuki reaction. The structure of the compound was determined by MS, 1H NMR, 13C NMR and infrared spectrum. The single crystal of the title compound was also measured by X-ray diffraction, and the optimized crystal structure was determined by DFT calculation using the B3LYP/6-311 + G(2d, p) basis set, followed by crystallographic and conformational analysis. Finally, the geometric parameters, MEP, FMO, Hirshfeld analysis, and infrared characteristic vibrational absorption bands of the title compound were also analyzed.