1. Cooperativity effects in a new pterostilbene/phenanthroline cocrystal.
- Author
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Barbas, Rafael, Bofill, Lídia, Kumar, Vineet, Prohens, Rafel, and Frontera, Antonio
- Subjects
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PHENANTHROLINE , *QUANTUM theory , *ELECTRIC potential , *ATOMS in molecules theory , *SURFACE analysis - Abstract
• Nutraceutical cocrystals. • Hirshfeld surface analyses. • DFT calculations in combination with MEP surface/NCI plot/QTAIM analysis. 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 C H···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. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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