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


Akdag A. , Havlas Z., Michl J.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, cilt.134, sa.35, ss.14624-14631, 2012 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 134 Konu: 35
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1021/ja3063327
  • Dergi Adı: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
  • Sayfa Sayıları: ss.14624-14631

Özet

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.