Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds

We present a data set of 48182 organic semiconductors, constituted of molecules that were prepared with a documented synthetic pathway and are stable in solid state. We based our search on the Cambridge Structural Database, from which we selected semiconductors with a computational funnel procedure. For each entry we provide a set of electronic properties relevant for organic materials research, and the electronic wavefunction for further calculations and/or analyses. This data set has low bias because it was not built from a set of materials designed for organic electronics, and thus it provides an excellent starting point in the search of new applications for known materials, with a great potential for novel physical insight. The data set contains molecules used as benchmarks in many fields of organic materials research, allowing to test the reliability of computational screenings for the desired application, rediscovering well-known molecules. This is demonstrated by a series of different applications in the field of organic materials, confirming the potential for the repurposing of known organic molecules.

Automated summary

This study presents a data set of 48,182 organic semiconductors prepared through documented synthetic pathways and stable in solid state. The data set contains electronic properties relevant to organic materials research, and provides electronic wavefunctions for further analysis. The unbiased data set offers a great starting point for exploring new applications and gaining novel physical insights into known materials.