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

Akdağ, Akın
Havlas, Zdenek
Michl, Josef
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.