(600b) Can Density Functional Theory Provide Insights into the Solid-State Photochemical Degradation of Pharmaceuticals?

Computational modeling plays an increasingly important role in pharmaceutical formulation. Crystal structure prediction is often used to complement experimental solid-form screening, for example, and many successful cases can be found in the literature where theory helped solve or discover new pharmaceutical polymorphs. However, much less research has been done into how computational models can be used to characterize other relevant properties of these crystals that could improve solid formulations. As an example, photochemical degradation is a significant issue for many pharmaceuticals. Although it is known that crystal packing can impact photostability, realizing more stable solid forms can be difficult in practice. This talk will discuss how first-principles density functional theory calculations can be used to investigate organic solid-state photochemical reactions, including those associated with the photochemical degradation of pharmaceuticals. These efforts potentially open the door to using crystal structure prediction to identify solid forms with enhanced photostability.