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


Journal

The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903

Informations de publication

Date de publication:
25 Nov 2021
Historique:
pubmed: 11 11 2021
medline: 11 11 2021
entrez: 10 11 2021
Statut: ppublish

Résumé

Heptazine derivatives are promising dopants for electroluminescent devices. Recent studies raised the question whether heptazines exhibit a small regular or an inverted singlet-triplet (IST) gap. It was argued that the S

Identifiants

pubmed: 34756038
doi: 10.1021/acs.jpca.1c09150
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

10044-10051

Auteurs

Fabian Dinkelbach (F)

Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, 40225 Düsseldorf, Germany.

Mario Bracker (M)

Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, 40225 Düsseldorf, Germany.

Martin Kleinschmidt (M)

Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, 40225 Düsseldorf, Germany.

Christel M Marian (CM)

Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, 40225 Düsseldorf, Germany.

Classifications MeSH