# name
Cooperativity effects in a new pterostilbene/phenanthroline cocrystal

# metadata.dc.description.abstract[].value
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.

# metadata.dc.relation.ispartof[].value
Journal of Molecular Structure, 2023, vol. 1282, 135227

# metadata.dc.rights[].value
cc-by-nc-nd (c) Barbas Cañero, Rafael et al., 2023

# metadata.dc.source[].value
Articles publicats en revistes (Centres Científics i Tecnològics de la Universitat de Barcelona (CCiTUB))

# metadata.dc.title[].value
Cooperativity effects in a new pterostilbene/phenanthroline cocrystal