Study of the triplet excited states and DFT calculations of iridium(III) complexes with mixed ligands
| Autor: | Shoko Yamazaki, Hiroshi Takashima, Nobuko Kanehisa, Naokazu Yoshikawa, Natsumi Kato, Eiji Nakata, Tsuyoshi Inoue |
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| Rok vydání: | 2018 |
| Předmět: |
010405 organic chemistry
Chemistry Organic Chemistry chemistry.chemical_element Charge (physics) 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Excited state Physical chemistry Density functional theory Emission spectrum Iridium Phosphorescence Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1164:164-171 |
| ISSN: | 0022-2860 |
| Popis: | Density functional theory (DFT) calculations were performed to examine the excited triplet states of various eight iridium(III) complexes and the relationship between these states and the emission spectra. The complexes investigated were 1 [Ir(NO3)2(phen)2]PF6, 2 [IrCl2(phen)2]PF6, 3 [Ir(NO2)2(dmbpy)2]PF6, 4 [IrCl2(dmbpy)2]PF6, 5 [IrCl2(tmphen)2]PF6, 6 [IrCl2(bqn)(dmbpy)]PF6, 7 [IrCl2(bqn)2]PF6 and 8 [IrCl2(bqn)(phen)]PF6. Here, phen is 1,10-phenanthroline, dmbpy is 4,4’-dimethyl-2,2’-bipyridine, tmphen is 3,4,6,7-tetramethyl-1,10-phenanthroline and bqn is 2,2’-biquinoline. Complexes 1, 3, 5, 6 and 8 were newly synthesized for this study and exhibited pronounced phosphorescent emission for 5, 6 and 8. All complexes were calculated to possess excited triplet states. The excited states of the complexes are primarily associated with metal-to-ligand charge transfer (MLCT) and π-π* transitions. |
| Databáze: | OpenAIRE |
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