Journal of Structural Chemistry ( IF 1.2 ) Pub Date : 2022-02-28 , DOI: 10.1134/s0022476622010115 Q. Guo 1, 2 , T. -H. Liao 1, 2 , W. -J. Ye 1, 2 , Z. -X. Zhou 1, 2 , C. Ji 1, 2 , W. -K. Liao 3
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Abstract
N-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-methyl-butanamide is an important boric acid derivative. In this article, the title compound is obtained by a two-step substitution reaction. The structure of the title compound is verified by FTIR, 1H and 13C NMR, and MS. Simultaneously, the single crystal structure of the title compound is gauged by X-ray diffraction and subjected to crystallographic and conformational analyses. Density functional theory (DFT) is applied to further calculate the molecular structure and compare it with X-ray values. The result of the conformational analysis shows that the molecular structure optimized by DFT is identical with the single crystal structure determined by single crystal X-ray diffraction. In addition, DFT is used to further study the molecular electrostatic potential and frontier molecular orbitals of the title compound, revealing the molecular structure characteristics, conformation, and some special physical and chemical properties of the title compound.
中文翻译：
N-(2-FLUORO-4-(4,4,5,5-四甲基-1,3,2-二恶英-2-YL)苯基)-3-甲基丁酰胺的合成、晶体结构和DFT研究
摘要
N -(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-methyl-butanamide 是一种重要的硼酸衍生物。在本文中，标题化合物是通过两步取代反应得到的。标题化合物的结构经 FTIR、1 H 和13验证C 核磁共振和质谱。同时，通过 X 射线衍射测量标题化合物的单晶结构并进行晶体学和构象分析。应用密度泛函理论 (DFT) 进一步计算分子结构并将其与 X 射线值进行比较。构象分析结果表明，DFT优化后的分子结构与单晶X射线衍射确定的单晶结构相同。此外，利用密度泛函理论进一步研究了标题化合物的分子静电势和前沿分子轨道，揭示了标题化合物的分子结构特征、构象以及一些特殊的理化性质。
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