Synthesis, crystal structure, and DFT study of dimethyl 4,4'-(ethane-1,2-diyl)dibenzoate

Dimethyl 4,4'-(ethane-1,2-diyl)dibenzoate, a dibenzyl derivative. It was synthesized in one step and confirmed by 13C NMR, 1H NMR, FT-IR, UV–vis, and MS spectroscopies. At the B3LYP/6-311 + G(2d, p) level, we used density functional theory (DFT) to optimize the molecular structure and determine the optimal structure of the title compound. The conformational analysis results showed that the optimized DFT molecular structure is consistent with the crystal structure determined using X-ray single-crystal diffraction. In addition, through more in-depth studies by MEP, FMOs, and Hirshfeld surfaces analysis of title compound, more physicochemical properties were investigated.