Synthesis, crystal structure and DFT study of tert-butyl 4-(5-bromopyridin-2-yloxy)piperidine-1-carboxylate

In this study, tert-butyl 4-(5-bromopyridin-2-yloxy)piperidine-1-carboxylate was synthesized. The title compound was characterized using H-1 NMR, C-13 NMR, MS, and FT-IR techniques, and its single crystal was evaluated using X-ray diffraction (XRD). The molecular structure was optimized using the density functional theory (DFT) at the B3LYP/6-311 + G(2d, p) level. The optimized structure was also compared with the crystal structure determined using single-crystal (XRD), and the results were consistent. Molecular electrostatic potential (MEP) and frontier molecular orbital (FMOs) analyses of the title compound were preformed using computational methods. Infrared vibrational analysis of the target compound was also conducted.