Electronic Structures of Platinum(II) Complexes with 2-Arylpyridine and 1,3-Diketonate Ligands: A Relativistic Density Functional Study on Photoexcitation and Phosphorescent Properties

Autor:	Hirotoshi Mori, Mie Tanaka
Rok vydání:	2014
Předmět:	Chemistry chemistry.chemical_element Electroluminescence Photochemistry Excimer Surfaces Coatings and Films Electronic Optical and Magnetic Materials Photoexcitation General Energy Excited state OLED Density functional theory Physical and Theoretical Chemistry Platinum Phosphorescence
Zdroj:	The Journal of Physical Chemistry C. 118:12443-12449
ISSN:	1932-7455 1932-7447
DOI:	10.1021/jp500484a
Popis:	The electronic structures of heteroleptic cyclometalated platinum(II) complexes a–f with 2-arylpyridine derivatives and 1,3-bis(3,4-dibutoxyphenyl)propane-1,3-dione which are candidate materials for phosphorescent organic electroluminescent diodes (OLEDs) were theoretically investigated using relativistic density functional theory (DFT) calculations including spin–orbit effects. The electronic excitation bands and phosphorescent emission wavelengths of the complexes were theoretically calculated and compared with the corresponding experimental results. It was theoretically confirmed that the color of the phosphorescent emission is controlled by the π–π* electronic excited state localized on each 2-arylpyridine derivative ligand. Our calculations also gave good predictions for spectral red shifts originating from excimer formations for a–f.
Databáze:	OpenAIRE
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