The classical crystalline motif categorizations of polycyclic aromatic hydrocarbons (PAHs) have gained
interest as of late as it was discovered that the ‘‘defining’’ crystallographic axis was not always the
‘‘shortest crystallographic axis’’ as previously thought and that systems under pressure would exhibit
a motif’s typical axis length but not its typical interplanar angle (theta).
In this CrystEngComm paper Bohdan Schatschneider and his team use Hirshfeld surfaces to investigate the relative percent of intermolecular close contact interactions existing within the four established crystalline PAH motifs under ambient and high pressures. It was discovered that in fact the fraction of C/C interactions (C/C%) coupled with theta could ultimately define the structural motifs. Read more for free until the 5th September 2011.
A new parameter for classification of polycyclic aromatic hydrocarbon crystalline motifs: a Hirshfeld surface investigation
Bohdan Schatschneider, Jacob Phelps and Sebastian Jezowski
CrystEngComm, 2011, Advance Article DOI: 10.1039/C1CE05560G
