Intermolecular interactions between benzoic acid in crystal under varying pressure

What is it about?

Pressure obviously affects structure of crystal and consequently energetics of intermolecular contacts. Although many geometric parameters consistently show pressure tendency there is one unexpected trend related to aromaticity change. There is intriguing discrepancy between geometric measure of aromaticity (expressed via HOMA index) computed using experimental geometries and one obtained after crystals optimization. This anomaly is worth further investigations.

Featured Image