Singlet fission in spiroconjugated dimers

Spiroconjugation results in a unique arrangement of conjugated fragments providing a novel way to chemically connect chromophoric units and control their electronic interaction, which is a key factor for the viability of the singlet fission photophysical reaction. In this study, we computationally e...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2019-05, Vol.150 (20), p.204306-204306
Main Authors: Sandoval-Salinas, María E., Carreras, Abel, Casado, Juan, Casanova, David
Format: Article
Language:English
Subjects:
Chromophores
Couplings
Dimers
Electron states
Excitons
Fission
Organic chemistry
Viability
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Spiroconjugation results in a unique arrangement of conjugated fragments providing a novel way to chemically connect chromophoric units and control their electronic interaction, which is a key factor for the viability of the singlet fission photophysical reaction. In this study, we computationally explore the possibility of intramolecular singlet fission in spiroconjugated dimers by characterizing the nature of the low-lying excited electronic states, evaluating the magnitude of interstate couplings, describing possible singlet fission mechanisms, and investigating the potential role of low and high frequency vibrational modes in the exciton fission process. The spiro linkage of organic chromophores with the proper excited singlet and triplet energies favors the presence of low-lying charge resonance states, which play a major role in the formation of the triplet pair state. Overall, our results suggest that spiroconjugated dimers are potentially good candidates to efficiently generate independent triplet states through singlet fission.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5097048