Zhi-Ping Yang, Xiangzhi Cai, Junjiang Chen
Dec 19, 2021
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Journal
Molecular Crystals and Liquid Crystals
Abstract
Abstract 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, 1H NMR, 13C 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.