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

摘要

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 H-1 and C-13 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.