N-doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

Christina Graham, Mónica Moral, Luca Muccioli, Yoann Olivier, Ángel J. Pérez-Jiménez, Juan Carlos Sancho-García

Research output: Contribution to journalArticlepeer-review

Abstract

We theoretically characterize a series of substituted cycloparaphenylene nanohoops to study the effect of incorporating an electron-withdrawing group into their cyclic structure. We systematically vary the nature, position, and number of nitrogen-containing acceptor groups in both neutral (pyridine) and charged forms (pyridinium and methylpyridinium) to provide insights into how this functionalization affects the structural, electronic, and optical properties of these systems. We focus also on the singlet-triplet energy difference, with low values found, which might pave the way to further applications in the field of devices for light-emitting applications providing a potential class of TADF-based emitters.

Original languageEnglish
Article numbere25562
JournalInternational Journal of Quantum Chemistry
Volume118
Issue number12
DOIs
Publication statusPublished - 15 Jun 2018
Externally publishedYes

Keywords

  • density functional theory
  • donor–acceptor cycloparaphenylenes
  • optoelectronic properties
  • TD-DFT
  • thermally activated delayed fluorescence

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