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

Omar, Omer H ORCID: 0000-0002-5073-4999, Xie, Xiaoyu, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Padula, Daniele (2023) Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145 (36). pp. 19790-19799. ISSN 0002-7863, 1520-5126

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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 15 000) 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.

Item Type:	Article
Uncontrolled Keywords:	34 Chemical Sciences, 3406 Physical Chemistry
Divisions:	Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	21 Sep 2023 10:53
Last Modified:	22 May 2026 19:39
DOI:	10.1021/jacs.3c05452
Open Access URL:	https://doi.org/10.1021/jacs.3c05452
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3172919
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