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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/204081
Cooperativity effects in a new pterostilbene/phenanthroline cocrystal
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The 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.
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BARBAS CAÑERO, Rafael, et al. Cooperativity effects in a new pterostilbene/phenanthroline cocrystal. Journal of Molecular Structure. 2023. Vol. 1282, num. 135227. ISSN 0022-2860. [consulted: 20 of August of 2026]. Available at: https://hdl.handle.net/2445/204081