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Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devicesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Freidzon Alexandra Ya, Scherbinin Andrei V., Bagaturyants Alexander A., Alfimov Michael V.
- Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
- Том: 115
- Номер: 18
- Год издания: 2011
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 4565
- Последняя страница: 4573
- DOI: 10.1021/jp111303a
- Аннотация: An ab initio approach is developed for calculation of low-lying excited states in Ln3+ complexes with organic ligands. The energies of the ground and excited states are calculated using the XMCQDPT2/CASSCF approximation; the 4f electrons of the Ln3+ ion are included in the core, and the effects of the core electrons are described by scalar quasirelativistic 4f-in-core pseudopotentials. The geometries of the complexes in the ground and triplet excited states are fully optimized at the CASSCF level, and the resulting excited states have been found to be localized on one of the ligands. The efficiency of ligand-to-lanthanide energy transfer is assessed based on the relative energies of the triplet excited states localized on the organic ligands with respect to the receiving and emitting levels of the Ln3+ ion. It is shown that ligand relaxation in the excited state should be properly taken into account in order to adequately describe energy transfer in the complexes. It is demonstrated that the efficiency of antenna ligands for lanthanide complexes used as phosphorescent emitters in organic light-emitting devices can be reasonably predicted using the procedure suggested in this work. Hence, the best antenna ligands can be selected in silico based on theoretical calculations of ligand-localized excited energy levels.
- Добавил в систему: Щербинин Андрей Владимирович