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Search for a Small Chromophore with Efficient Singlet Fission: Biradicaloid Heterocycles
Date
2012-09-01
Author
Akdağ, Akın
Havlas, Zdenek
Michl, Josef
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
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Of the five small biradicaloid heterocycles whose S-1, S-2, T-1, and T-2 adiabatic excitation energies were examined by the CASPT2/ANO-L-VTZP method, two have been found to meet the state energy criterion for efficient e singlet fission and are recommended to the attention of synthetic chemists and photophysicists.
Subject Keywords
Molecular wave-functions
,
Ano basis-sets
,
Exciton fission
,
Pentacene
,
Chemistry
,
Radicals
,
Fluorescence
,
Tetracene
,
Betaines
,
Spectra
URI
https://hdl.handle.net/11511/57842
Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
DOI
https://doi.org/10.1021/ja3063327
Collections
Department of Chemistry, Article