Synthesis, Crystal Structure, and DFT Study of Ethyl 3-(2,3-Dihydrobenzofuran-5-yl)-2-propenoate

Abstract— The target compound ethyl 3-(2,3-dihydrobenzofuran-5-yl)-2-propenoate was synthesized by a two-step reaction. A single crystal of this compound was grown in a suitable solvent system, the structure of this compound was confirmed by ¹H and ¹³C NMR, MS, FT-IR, and X-ray single crystal diffraction methods. At the same time, conformational studies and crystallographic analysis of the structure were carried out. The Hirshfeld surface analysis method was used to analyze the intermolecular forces. The crystal structure of the target compound was optimized by density functional theory calculations. The crystal structure after X-ray crystal diffraction was compared with the crystal structure optimized by DFT calculation. The results showed that the single crystal structure determined by X-ray crystal diffraction was consistent with the molecular structure after DFT optimization. In addition, by further studying the molecular electrostatic potential and frontier molecular orbital of the target compound, the molecular physicochemical properties of the target compound are understood.