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The indole skeleton is an important structural unit in pharmaceutical applications. In this study, a target compound with a broad range of biological activities was synthesized and structurally characterized by spectroscopy. In addition, X-ray was used to verify the single crystal structure of the compound. Further research shows that the compound crystal structure calculated and optimized by DFT is highly consistent with the crystal structure obtained by X-ray single crystal diffraction. Finally, the molecular electrostatic potential and frontier molecular orbitals of the target compound are studied through DFT calculations, and some physical and chemical properties of the compound are revealed.

molecular crystals and liquid crystals

Synthesis, single crystal X-ray analysis, and vibrational spectral studies of 5,6-dibromo-11,12,13,14-tetrahydro-15-oxa-10b,14a-diaza-11,14-methanodibenzo[b,h]cycloocta[jkl]-as-indacene