Structural properties of anthracene under high pressure

The aim of our studies is to investigate the nature of intermolecular interactions in crystals based on aromatic molecules. For this purpose we carry out angle dispersive (ADXD) as well as energy dispersive (EDXD) X-ray diffraction experiments under pressure in combination with Rietveld refinement. The other approach is density functional theory (DFT), where our calculations are based on the experimentally obtained lattice parameters. In the present work we focus on anthracene C14H10 (monoclinic space group P2(1)/a) as a representative for the herringbone structure that is common for rigid rod-like molecules. We discuss its structural properties as a function of pressure and find very good agreement between experiment and theory.