Barbas Cañero, RafaelBofill, LídiaKumar, VineetProhens López, RafaelFrontera, Antonio2023-12-012023-12-012023-03-020022-2860https://hdl.handle.net/2445/204081The SCXRD structure of the natural dietary compound pterostilbene (trans-3,5-dimethoxy-4-hydroxystilbene) and phenanthroline (1,10-phenanthroline) cocrystal is reported herein. In the solid state the cocrystal forms several H-bonded and Csingle bondH···π supramolecular synthons that have been analyzed by DFT calculations, with a particular focus on the parallel face-to-face stacking of the phenanthroline rings, a relevant and quite unusual feature (antiparallel displaced mode is more common). Cooperativity effects between H-bonding and aromatic interactions have been studied to rationalize the formation of this unusual π-stacking mode and the supramolecular assemblies have been further analyzed using several computational techniques, i.e., molecular electrostatic potential (MEP) surfaces and the quantum theory of 'atom-in-molecules' (QTAIM) combined with reduced density gradient (RDG) plots.6 p.application/pdfengcc-by-nc-nd (c) Barbas Cañero, Rafael et al., 2023http://creativecommons.org/licenses/by-nc-nd/4.0/NutricióQuímica farmacèuticaNutritionPharmaceutical chemistryinfo:eu-repo/semantics/article7332482023-12-01info:eu-repo/semantics/openAccess