ArticleJournal of chemical theory and computation2024
Shining Light on Inverted Singlet-Triplet Emitters.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 49 citations in OpenAlex.
- Predicting Inverted Singlet-Triplet Gaps with XYG3-Type Doubly Hybrid Functionals.Precision chemistry · 2026Article
- Insights Into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of Azaphenalenes.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Spin Coupling in Symmetric and Asymmetric Allyl and Phenalenyl Diradicals Bridged by an Inverted Singlet-Triplet System.The journal of physical chemistry. A · 2026Article
- Particle-Hole Symmetry Breaking in Nitrogen-Decorated Triphenylmethyl Radical Emitters.The journal of physical chemistry. A · 2026Article
- Organic Diradicals Bridged by Inverted Singlet-Triplet Units for Optical-Spin Interfaces.Journal of chemical theory and computation · 2026Article
- On the Role of Electronic Correlation and State-Specific Environment Polarization in Singlet-Triplet Gap Inversion.Journal of computational chemistry · 2025Article
- Donor-Acceptor-Substituted 5-Azaazulenes.The Journal of organic chemistry · 2025Article
- Triplet Excitons in Carbon Nitride Materials: From Melem Monomers to Extended Polymers.The journal of physical chemistry letters · 2025Article
- Toward Circularly Polarized Luminescence from Inherently Chiral Inverted Singlet-Triplet Chromophores.ACS materials letters · 2025Article
- Tuning the Efficiency of Iridium(III) Complexes for Energy Transfer (EnT) Catalysis through Ligand Design.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Singlet-Triplet Inversions in Through-Bond Charge-Transfer States.The journal of physical chemistry letters · 2024Article
- Shedding light on thermally-activated delayed fluorescence.Chemical science · 2024Review
- 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
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The inversion of the lowest singlet and triplet excited states, observed in several triangle-shaped organic molecules containing conjugated carbon and nitrogen atoms, is an astonishing result that implies the breakdown of Hund's rule. The phenomenon attracted interest for its potential toward triplet harvesting in organic LEDs. On a more fundamental vein, the singlet-triplet (ST) inversion sheds new light on the role of electron correlations in the excited-state landscape of π-conjugated molecules. Relying on the celebrated Pariser-Parr-Pople model, the simplest model for correlated electrons in π-conjugated systems, we demonstrate that the ST inversion does not require triangle-shaped molecules nor any specific molecular symmetry. Indeed, the ST inversion does not require strictly non-overlapping HOMO and LUMO orbitals but rather a small gap and a small exchange integral between the frontier orbitals.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.