Safety of fac-Tris(2-phenylpyridine)iridiumIn 2020 ,《Multiscale Simulation of Photoluminescence Quenching in Phosphorescent OLED Materials》 was published in Advanced Theory and Simulations. The article was written by Symalla, Franz; Heidrich, Shahriar; Friederich, Pascal; Strunk, Timo; Neumann, Tobias; Minami, Daiki; Jeong, Daun; Wenzel, Wolfgang. The article contains the following contents:
Bimol. exciton-quenching processes such as triplet-triplet annihilation (TTA) and triplet-polaron quenching play a central role in phosphorescent organic light-emitting diode (PhOLED) device performance and are, therefore, an essential component in computational models. However, the experiments necessary to determine microscopic parameters underlying such processes are complex and the interpretation of their results is not straightforward. Here, a multiscale simulation protocol to treat TTA is presented, in which microscopic parameters are computed with ab initio electronic structure methods. With this protocol, virtual photoluminescence experiments are performed on a prototypical PhOLED emission material consisting of 93 wt% of 4,4′,4″”-tris(N-carbazolyl)triphenylamine and 7 wt% of the green phosphorescent dye fac-tris(2-phenylpyridine)iridium. A phenomenol. TTA quenching rate of 8.5 × 10-12 cm3 s-1, independent of illumination intensity, is obtained. This value is comparable to exptl. results in the low-intensity limit but differs from exptl. rates at higher intensities. This discrepancy is attributed to the difficulties in accounting for fast bimol. quenching during exciton generation in the interpretation of exptl. data. This protocol may aid in the exptl. determination of TTA rates, as well as provide an order-of-magnitude estimate for device models containing materials for which no exptl. data are available. In the experimental materials used by the author, we found fac-Tris(2-phenylpyridine)iridium(cas: 94928-86-6Safety of fac-Tris(2-phenylpyridine)iridium)
fac-Tris(2-phenylpyridine)iridium(cas: 94928-86-6) belongs to pyridine. Pyridines, quinolines, and isoquinolines have found a function in almost all aspects of organic chemistry. Pyridine has found use as a solvent, base, ligand, functional group, and molecular scaffold. As structural elements, these moieties are potent electron-deficient groups, metal-directing functionalities, fluorophores, and medicinally important pharmacophores. Safety of fac-Tris(2-phenylpyridine)iridium