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

0384068 - ÚOCHB 2013 RIV US eng J - Článek v odborném periodiku
Akdag, Akin - Havlas, Zdeněk - Michl, Josef
Search for a Small Chromophore with Efficient Singlet Fission: Biradicaloid Heterocycles.
Journal of the American Chemical Society. Roč. 134, č. 35 (2012), s. 14624-14631. ISSN 0002-7863. E-ISSN 1520-5126
Grant CEP: GA ČR GBP208/12/G016
Institucionální podpora: RVO:61388963
Klíčová slova: molecular wave-functions * ANO basis-sets * exciton fission * pentacene * fluorescence * betaines
Kód oboru RIV: CC - Organická chemie
Impakt faktor: 10.677, rok: 2012

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.
Trvalý link: http://hdl.handle.net/11104/0213820