ArticleChemical science2023
Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps.
Article in Chemical science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Antiaromaticity-Driven Enhancement of Single-Molecule Electrical Conductance by s-Indacene Molecular Bridges.Angewandte Chemie (International ed. in English) · 2026Article
- Predicting Inverted Singlet-Triplet Gaps with XYG3-Type Doubly Hybrid Functionals.Precision chemistry · 2026Article
- Donor-Acceptor-Substituted 5-Azaazulenes.The Journal of organic chemistry · 2025Article
- Toward Circularly Polarized Luminescence from Inherently Chiral Inverted Singlet-Triplet Chromophores.ACS materials letters · 2025Article
- Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT.Journal of computational chemistry · 2025Article
- Reversible formation of tetraphenylpentalene, a room temperature stable antiaromatic hydrocarbon.Chemical science · 2025Article
- Singlet-Triplet Inversions in Through-Bond Charge-Transfer States.The journal of physical chemistry letters · 2024Article
- Heptacyclic aromatic hydrocarbon isomers with two azulene units fused.Chemical science · 2024Article
- Revisiting Hafner's Azapentalenes: The Chemistry of 1,3-Bis(dimethylamino)-2-azapentalene.The Journal of organic chemistry · 2024Article
- Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method.The journal of physical chemistry. A · 2024Article
- Artificial design of organic emittersChemical science · 2024Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are known to have this property. Here, we screen the complete set of non-alternant hydrocarbons consisting of 5-, 6-, 7-membered rings fused into two-, three- and four-ring polycyclic systems. We identify several molecules where the symmetry of the ground-state structure is broken due to bond-length alternation. Through symmetry-constrained optimizations we identify several molecular cores where the singlet-triplet gap is inverted when the structure is in a higher symmetry, pentalene being a known example. We uncover a strategy to stabilize the molecular cores into their higher-symmetry structures with electron donors or acceptors. We design several substituted pentalenes,
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