Predicting the packing of molecules in the solid state is a major goal of researchers around the world. In their latest paper in Chemistry of Materials, Professors Chad Risko and John Anthony derive understanding as to how subtle changes in the chemical structure of trialkylsilylethynyl pentacenes, an important class of organic semiconductor materials, can impact the solid-state molecular packing arrangements that in turn determine the semiconducting characteristics. This insight is then used to propose new polymorphs that could be of technological relevance if appropriate processing conditions are developed. Overall, the theory-driven insight developed in this work lays an important foundation to build a more robust crystal engineering paradigm for these molecular materials.

"Theory-Driven Insight into the Crystal Packing of Trialkylsilylethynyl Pentacenes." K.J. Thorley, T.W. Finn, K. Jarolimek, J.E. Anthony & C. Risko. Chemistry of Materials (2016). DOI: 10.1021/acs.chemmater.6b04211