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

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 metho

SUBMITTER: Omar OH 

PROVIDER: S-EPMC10510316 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature