SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE, AND DFT STUDY OF N-(2-METHOXY-5- (4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL) PYRIDIN-3-YL)CYCLOPROPANESULFONAMIDE,Journal of Structural Chemistry

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SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE, AND DFT STUDY OF N-(2-METHOXY-5- (4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL) PYRIDIN-3-YL)CYCLOPROPANESULFONAMIDE
Journal of Structural Chemistry ( IF 1.2 ) Pub Date : 2021-11-16 , DOI: 10.1134/s0022476621100085
J.-J. Chen _{1,

2} , P.-Y. Huang _{1,

2} , Z.-S. Yang _{1,

2} , X.-Z. Cai _{1,

2} , Y. Shi _{1,

2} , W.-Y. Hu _{1,

2} , X.-H. Zhang _{1,

2,

3} , Z.-Y. Huang _{1,

2,

3} , H.-F. Chai ₄

Affiliation

Abstract

N-(2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)cyclopropanesulfonamide is an organic intermediate with borate and sulfonamide groups, which can be synthesized through nucleophilic and amidation reactions. In this article, we characterize the structure of the title compound by ¹H and ¹³C NMR, IR, MS, and single crystal X-ray diffraction of the title compound for crystallographic and conformational analyses. The comparison of the actual value with the value calculated by density functional theory (DFT) shows that the crystal structures obtained by the two methods are consistent. On this basis, DFT is used to study the molecular electrostatic potential and frontier molecular orbitals of the title compound to further clarify certain physical and chemical properties of the compound.

中文翻译：

N-(2-methoxy-5- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL) pyridin-3-YL) 环丙磺酰胺的合成、表征、晶体结构和 DFT 研究

摘要

N- (2-甲氧基-5-(4,4,5,5-四甲基-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)cyclopropanesulfonamide 是一种有机中间体，具有硼酸盐和磺酰胺基团，可通过亲核和酰胺化反应合成。在本文中，我们通过¹ H 和¹³用于晶体学和构象分析的标题化合物的 C NMR、IR、MS 和单晶 X 射线衍射。实际值与密度泛函理论（DFT）计算值的比较表明，两种方法得到的晶体结构是一致的。在此基础上，利用DFT对标题化合物的分子静电势和前沿分子轨道进行研究，以进一步阐明该化合物的某些理化性质。

更新日期：2021-11-17

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