Browsing by Author "Cardona Restrepo, Camila"
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Item Análisis estructural y supramolecular del compuesto (E)-3',6'-dihidroxi-2-((pyridina-2-yl metileno) amino) spiro[isoidolina-1,9'-xanteno]-3-ona(Universidad Santiago de Cali, 2019) Cardona Restrepo, Camila; D'vries Arturo, Richard Fernando (Director); Rojas Álvarez, Oscar Eduardo (Director)The crystalline structure of the compound (E) -3 ',6'-dihydroxy-2-((pyridine-2-and methylene) amino) spiro [iso-idoline-1,9'-xanthene] -3-one was solved and refined, using single crystal X-ray diffraction data. It was found that the compound crystallized in the triclinic P-1 space group. its unit cell present two molecules per asymmetric unit, which correspond to molecular conformers. Moreover, an analysis to determine the intermolecular interactions from the crystalline system was performed. It was observed that the crystal packing is formed mainly by hydrogen interactions type O-H••• N, and C-H•••O. Finally, the supramolecular interactions of the dimer were quantified using fingerprint plots, obtaining values of 41.4%, 12.9%, 11.1% and 10.4% for interactions type H•••H, C•••H, O•••H, H•••C respectively. The aforementioned diagrams were compared with the obtained for structurally similar molecules; their forms confirmed the differences at the supramolecular level of the compounds analyzed. With this project, it was possible to determine the structural and supramolecular characteristics of the compound. In addition, were acquired the basic concepts related to crystallography and supramolecular chemistry, both at a theoretical and experimental level.Item Structural and supramole-cular study of 2-e-((4-hy-droxyphenyl) diazenyl) ben-zoic acid(2021) García Carreño, Camila A.; Cardona Restrepo, Camila; Castro Giraldo, Elizabeth; Rojas Alvarez, Oscar E.; Ellena, Javier; D’vries, Richard F.The crystalline structure of 2-E-((4-hydroxyphenyl) diazenil) benzoic acid compound was solved by intrinsic phase method using single-crystal X-ray diffraction data. The molecule crystallizes in the orthorhombic Pbca space group. In the unit cell four molecular conformers of the compound per asymmetric unit are observed, which are forming beta helix arrangement along [010] direction. Hirshfeld surface calculation was performed to determine the intermolecular interactions that contribute to the crystal packing. It was possible to observe that the main contribution to the general surface is given by the contacts H···H (34.8%), followed by interactions O ··· H/H ··· O (27%) and C ··· H/H ··· C (18.6%). The energy interaction networks were calculated at a DFT/B3LYP/6-31G(d,p) level, allowing to quantify the high participation of dispersion interactions (-57.5 kJ/mol) in the formation of crystal packing.