| dc.creator | Polo-Cuadrado, Efra?n | |
| dc.creator | Ferrer, Karoll | |
| dc.creator | Osorio, Edison | |
| dc.creator | Brito, Iv?n | |
| dc.creator | Cisterna, Jonathan | |
| dc.creator | Guti?rrez, Margarita | |
| dc.date | 2022-08-30T20:22:06Z | |
| dc.date | 2022-08-30T20:22:06Z | |
| dc.date | 2021-11-15 | |
| dc.date.accessioned | 2023-08-31T19:24:57Z | |
| dc.date.available | 2023-08-31T19:24:57Z | |
| dc.identifier | 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 | |
| dc.identifier | 0022-2860 | |
| dc.identifier | https://www.sciencedirect.com/science/article/abs/pii/S0022286021012928 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/8558123 | |
| dc.description | 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. | |
| dc.description | Universidad de Ibagu? | |
| dc.language | en | |
| dc.publisher | Journal of Molecular Structure | |
| dc.subject | Acetamide | |
| dc.subject | Energy framework | |
| dc.subject | Hirshfeld surface analysis | |
| dc.subject | Quinoline | |
| dc.subject | Single crystal X-ray | |
| dc.title | Crystal structure, Hirshfeld surface analysis and DFT studies of N-(4-acetylphenyl)quinoline-3-carboxamide | |
| dc.type | Article | |
