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Cooperativity Effects in a New Pterostilbene/phenanthroline Cocrystal by Rafael Barbas; Lídia Bofill; Vineet Kumar; Rafel Prohens; Antonio Frontera is a Chemistry article available to read on EtoBox.

What is Cooperativity Effects in a New Pterostilbene/phenanthroline Cocrystal about?

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 CH···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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Author

Rafael Barbas; Lídia Bofill; Vineet Kumar; Rafel Prohens; Antonio Frontera

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Chemistry (Physical Sciences)