Synthesis, crystal structure, and DFT study of 4-((furan-2-ylmethyl)amino)benzoic acid and N'-acryloyl-N'-phenylfuran-2-carbohydrazide compounds

4-((furan-2-ylmethyl)amino)benzoic acid and N'-acryloyl-N'-phenylfuran-2-carbohydrazide are important intermediates for the synthesis of furan compounds with furan ring. In this paper, the title compounds were obtained by two-step reaction respectively. The structures of the title compounds were confirmed by FTIR, H-1 and C-13 NMR spectroscopy, and mass spectrometry. At the same time, single crystals of the title compounds were measured by X-ray diffraction and subjected to crystallographic and conformational analyses. The molecular structures were 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 were 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.