Article
Crystal structure, Hirshfeld surface analysis and DFT studies of N-(4-acetylphenyl)quinoline-3-carboxamide
Registro en:
Polo-Cuadrado, E., Ferrer, K., Osorio, E., Brito, I., Cisterna, J., & Guti?rrez, M. (2021). Crystal structure, hirshfeld surface analysis and DFT studies of N-(4-acetylphenyl)quinoline-3-carboxamide. Journal of Molecular Structure, 1246 doi:10.1016/j.mols
0022-2860
Autor
Polo-Cuadrado, Efra?n
Ferrer, Karoll
Osorio, Edison
Brito, Iv?n
Cisterna, Jonathan
Guti?rrez, Margarita
Institución
Resumen
Crystalline organic compound, N-(4-acetylphenyl)quinoline-3-carboxamide (4) was readily prepared using our previously reported experimental procedure by the reaction of quinoline-3-carboxylic acid (1) with thionyl chloride to generate the acid chloride in situ followed by the coupling itself with 4-aminoacetophenone (3). This report describes the in-depth structural analysis thereof. The spectral characterization was done using FT-IR, 1H-NMR, 13C-NMR and UV-Vis spectroscopy, while its 3D-structure confirmed unambiguously by single crystal X-ray diffraction. The title compound crystallizes in the monoclinic system with the P21/c space group, Z = 4. The crystal packing is mainly controlled by N?H???O, and C?H???O hydrogen bond interactions. Molecular geometry optimizations were conducted using the DFT method at the B3LYP/6-31G+(d,p) level of theory and the theoretical UV-Vis spectrum was found to be in good agreement with the experimental spectrum. Universidad de Ibagu?