ΔDFT Predicts Inverted Singlet–Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches-Reference-Cited by-同舟云学术

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ΔDFT Predicts Inverted Singlet–Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches

Published:2024-07-31 Issue:31 Volume:15 Page:8065-8077
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Kunze Lukas¹^ORCID,Froitzheim Thomas¹^ORCID,Hansen Andreas¹^ORCID,Grimme Stefan¹^ORCID,Mewes Jan-Michael¹²^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany

2. beeOLED GmbH, Niedersedlitzer Str. 75c, 01257 Dresden, Germany

Funder

Deutsche Forschungsgemeinschaft

Fonds der Chemischen Industrie

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.4c01649

Reference102 articles.

1. Inverted Singlet–Triplet Gaps and Their Relevance to Thermally Activated Delayed Fluorescence

2. Singlet–Triplet Inversion in Heptazine and in Polymeric Carbon Nitrides

3. Large Inverted Singlet–Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives

4. Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

5. Are Heptazine-Based Organic Light-Emitting Diode Chromophores Thermally Activated Delayed Fluorescence or Inverted Singlet–Triplet Systems?

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