Search for a Small Chromophore with Efficient Singlet Fission: Biradicaloid Heterocycles

Date

2012-09-01

Author

Akdağ, Akın
Havlas, Zdenek
Michl, Josef

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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