Identification of New Inverted Singlet-Triplet Cores by High--Throughput Virtual Screening

25 May 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Molecules where the energy of the lowest excited singlet state is found below the energy of the lowest triplet state (inverted singlet-triplet molecules) are extremely rare. It is particularly challenging to discover new ones through virtual screening because the required wavefunction-based methods are expensive and unsuitable for high-throughput calculations. Here, we devised a virtual screening approach where the molecules to be considered with advanced methods are pre-selected with increasingly more sophisticated filters that include the evaluation of the HOMO-LUMO exchange integral and approximate CASSCF calculations. A final set of 7 candidates (0.05\% of the initial 15000) were verified to possess inversion between singlet and triplet states with state-of-the-art multireference methods (MS--CASPT2). One of them is deemed of particular interest because it is unrelated to other proposals made in the literature.

Keywords

OLEDs
Thermally Activated Delayed Fluorescence
Inverted Singlet-Triplet

Supplementary materials

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Supporting Information
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Additional figures, including active space definition and occupancies
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