Abstract

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.

摘要

吲哚骨架是药物应用中的重要结构单元。在这项研究中，合成了一种具有广泛生物活性的目标化合物，并通过光谱学对其进行了结构表征。此外，X射线用于验证化合物的单晶结构。进一步研究表明，通过DFT计算和优化的化合物晶体结构与X射线单晶衍射得到的晶体结构高度一致。最后，通过DFT计算研究了目标化合物的分子静电势和前沿分子轨道，揭示了该化合物的一些理化性质。