Understanding the solid state luminescence and piezochromic properties in polymorphs of an anthracene derivative.

Luminescent molecular crystals have gained significant research interest for optoelectronic applications. However, fully understanding their structural and electronic relationships in the condensed phase and under external stimuli remains a significant challenge. Here, piezochromism in the molecular crystal 9,10-bis(()-2-(pyridin-4-yl)vinyl)anthracene (BP4VA) is studied using a combination of density functional theory (DFT) and time-dependent TD-DFT.