Synthesis, crystal structure and DFT study of tert-butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- 1H-indole-1-carboxylate

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.