Abstract

An indole compound, tert-butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)-1H-indole-1-carboxylate, was synthesized by a simple and efficient three-step substitution reaction. The structure of compounds can not be determined without the most common methods, namely, ¹H NMR, ¹³C NMR, IR, MS. The structure of the target compound was determined by the above methods. Besides, the single crystal was obtained by solvent evaporation method, and the crystal structure data were obtained by means of X-ray diffraction and compared with the molecular crystal structure determined by density functional theory (DFT). Frontier molecular orbitals and molecular electrostatic potential energy are crucial in the study of chemical properties.

摘要

一种吲哚化合物， 6-氯-3-(4,4,5,5-四甲基-1,3,2-二氧硼杂硼烷-2-基)-1H-吲哚-1-甲酸叔丁酯简单高效的三步取代反应。如果没有最常用的方法，即¹ H NMR、^{13，就无法确定化合物的结构}13C NMR、IR、MS。通过上述方法确定了目标化合物的结构。此外，通过溶剂蒸发法获得单晶，并通过X射线衍射获得晶体结构数据，并与密度泛函理论（DFT）确定的分子晶体结构进行比较。前沿分子轨道和分子静电势能对于化学性质的研究至关重要。