Abstract

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.

摘要

4,4'-(ethane-1,2-diyl)dibenzoate 二甲酯，一种二苄基衍生物。它是一步合成的，并通过¹³ C NMR、¹ H NMR、FT-IR、UV-vis 和 MS 光谱进行确认。在 B3LYP/6-311 + G(2d, p) 水平上，我们使用密度泛函理论 (DFT) 优化分子结构并确定标题化合物的最佳结构。构象分析结果表明，优化后的DFT分子结构与X射线单晶衍射确定的晶体结构一致。此外，通过 MEP、FMO 和 Hirshfeld 表面分析对标题化合物进行了更深入的研究，研究了更多的理化性质。