Abstract

N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has been synthesized by the Miyaura borylation and sulfonylation reactions, and its structure has been identified by FT-IR, ¹H NMR, and mass spectroscopy. Crystal structure of the compounds has been studied by X-ray diffraction and conformational analysis. The molecular structure has been further calculated by density functional theory (DFT). The calculated data are consistent with the results of X-ray diffraction. DFT has been used to calculate and analyze electrostatic potential of molecules as well as molecular frontier orbitals for further analysis of physical and chemical properties of the compound. Based on the calculated Hirshfeld surface and two-dimensional fingerprint of the molecules, hydrogen bonds in the cells and input of various forces have been approached.

中文翻译：

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N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide 的合成、晶体结构和 DFT 研究

摘要

通过宫浦硼化和磺酰化反应合成了N- [2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide，并通过FT鉴定了其结构-红外，¹H NMR和质谱。通过X射线衍射和构象分析研究了化合物的晶体结构。通过密度泛函理论（DFT）进一步计算了分子结构。计算数据与X射线衍射结果一致。DFT已被用于计算和分析分子的静电势以及分子前沿轨道，以进一步分析化合物的物理和化学性质。基于计算的赫希菲尔德表面和分子的二维指纹，已经接近了细胞中的氢键和各种力的输入。