Sythesis, single crystal X-ray analysis, and DFT calculations of te rt-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

tert-Butyl 4-(4-nitrophenyl)piperazine-1-carboxylate is an organic intermediate. In this paper, the title compound was obtained by nucleophilic substitution reaction. The structure of the compound was confirmed by FT-IR, H-1 NMR, C-13 NMR spectroscopy, and MS. The single crystal of the title compound was measured by X-ray diffraction and was subjected to crystallographic and conformational analysis. The molecular structure was further calculated using density functional theory, which was compared with the X-ray diffraction value. In addition, the molecular electrostatic potential and frontier molecular orbitals of the title compound were further investigated using DFT, revealing stability of molecular structure and molecular conformations.