A Multiple Excited-State Engineering of Boron-Functionalized Diazapentacene Via a Tuning of the Molecular Orbital Coupling

Zi Yang, Kai Yang, Xiaofan Wei, Weimin Liu, Rong Gao, Frieder Jäkle, Yueh Lin Loo, Yi Ren

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Harvesting high-energy excited-state energy is still challenging in organic chromophores. An introduction of boron atoms along the short axis of the diazapentacene backbone induces multiple emission characteristics. Our studies reveal that the weak molecular orbital (MO) coupling of the S3-S1 transition is responsible for the slow internal conversion rates. Such MO coupling-regulated anti-Kasha emission is different from the large band gap-induced anti-Kasha emission character of classical azulene derivatives. Theoretical studies reveal that a strong MO coupling of the S3-S0 transition is responsible for the higher photoluminescence quantum yield of the anti-Kasha emission in a more polar solution (tetrahydrofuran: 11%; cyclohexane: 0%). Such an MO coupling factor is generally overlooked in anti-Kasha emitters reported previously. Furthermore, the multiple emission can be regulated by solvent polarity, solvent temperature, and fluoride anion binding. As a proof of concept of harvesting high-energy emission, the multiple emission character has allowed us to design single-molecule white-light-emitting materials.

Original languageEnglish (US)
Pages (from-to)9308-9314
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume12
Issue number38
DOIs
StatePublished - Sep 30 2021

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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