Abstract

Methyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate and (2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(pyrrolidin-1-yl)methanone are boric acid ester intermediates with benzene rings. In this paper, the title compounds are obtained by a three-step substitution reaction. The structures of the compounds are confirmed by FTIR, ¹H and ¹³C NMR spectroscopy, and mass spectrometry. At the same time, single crystals of the title compounds are measured by X-ray diffraction and subjected to crystallographic and conformational analyses. The molecular structures are further calculated using density functional theory (DFT), which were compared with the X-ray diffraction value. The results of the conformational analysis indicate that the molecular structures optimized by DFT are consistent with the crystal structures determined by single crystal X-ray diffraction. In addition, the molecular electrostatic potential and frontier molecular orbitals of the title compounds are further investigated by DFT, and some physicochemical properties of the compounds are revealed.

中文翻译：

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3-氟-5-(4,4,5,5-四甲基-1,3,2-二氧杂环戊二烯-2-基)苯甲酸酯和(2-甲基-4-(4)的合成、晶体结构和DFT研究,4,5,5-四甲基-1,3,2-DIOXABOROLAN-2-YL)苯基)(吡咯烷-1-YL)甲酮化合物

摘要

3-氟-5-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-基)苯甲酸甲酯和(2-甲基-4-(4,4,5,5-四甲基- 1,3,2-二氧杂硼烷-2-基)苯基)(吡咯烷-1-基)甲酮是具有苯环的硼酸酯中间体。在本文中，标题化合物是通过三步取代反应获得的。化合物的结构经 FTIR、¹ H 和¹³C NMR光谱和质谱。同时，标题化合物的单晶通过 X 射线衍射测量并进行晶体学和构象分析。使用密度泛函理论 (DFT) 进一步计算分子结构，并将其与 X 射线衍射值进行比较。构象分析结果表明，DFT优化的分子结构与单晶X射线衍射确定的晶体结构一致。此外，通过DFT进一步研究了标题化合物的分子静电势和前沿分子轨道，揭示了化合物的一些理化性质。