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


Akdag A. , Havlas Z., Michl J.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol.134, no.35, pp.14624-14631, 2012 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 134 Issue: 35
  • Publication Date: 2012
  • Doi Number: 10.1021/ja3063327
  • Title of Journal : JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
  • Page Numbers: pp.14624-14631

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