Search for a small chromophore with efficient singlet fission: biradicaloid heterocycles

J Am Chem Soc. 2012 Sep 5;134(35):14624-31. doi: 10.1021/ja3063327. Epub 2012 Aug 23.

Abstract

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 singlet fission and are recommended to the attention of synthetic chemists and photophysicists.