A new protocol for the identification of singlet fission sensitizers through computational screening

López-Carballeira, Diego and Polcar, Tomáš (2021) A new protocol for the identification of singlet fission sensitizers through computational screening. Journal of Computational Chemistry, 42 (31), 2241-2249. (doi:10.1002/jcc.26753).

Abstract

Although singlet fission presents deep advantages or the generation of solar energy, the list of efficient singlet fission sensitizers is still very short, encouraging the theoreticians to focus their efforts on selecting and designing new candidates. Here, it is presented a computational protocol for the efficient screening of databases to select those species matching the energy requirements for singlet fission. Hence, out of the initial 29,123 species, 254 molecules (0.87%) were found to match singlet fission energy conditions. The consideration of practical concerns such as availability or stability reduced the number to just 24 (0.08%), among which the aminoanthraquinone derivatives are found particularly promising. The proposed protocol correct the deficiencies of the preceding ones, reaching DFT accuracy and minimizing the risk of getting false negatives especially at the early stages of the screening. In addition, this protocol can be used in future high-throughput investigations using datasets composed of millions of species.

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Contributors

Author: Tomáš Polcar

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