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

Omar, Omer H ORCID: 0000-0002-5073-4999, Nematiaram, Tahereh, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Padula, Daniele (2022) Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds SCIENTIFIC DATA, 9 (1). 54-. ISSN 2052-4463, 2052-4463

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Abstract

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.

Item Type:	Article
Additional Information:	No ethical issues were encountered during the generation of this data. We acknowledge the Cambridge Crystallographic Data Centre for their support in the development of this research.
Uncontrolled Keywords:	3403 Macromolecular and Materials Chemistry, 40 Engineering, 34 Chemical Sciences
Divisions:	Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	10 May 2022 14:12
Last Modified:	16 Jun 2026 10:48
DOI:	10.1038/s41597-022-01142-7
Open Access URL:	https://www.nature.com/articles/s41597-022-01142-7
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3154567
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