Theoretical Investigation of Iridium Complex with Aggregation-Induced Emission Properties.

ABSTRACT: The mechanism of aggregation-induced emission (AIE) for the bis(1-(2,4-difluorophenyl)-1H-pyrazole)(2-(20-hydroxyphenyl)-2-oxazoline)iridium(III) complex, denoted as Ir(dfppz)₂(oz), was investigated with use DFT and the TD-DFT level of theory. The mechanism of radiationless deactivation of the triplet state was elucidated. Such a mechanism requires an additional, photophysical triplet channel of the internal conversion (IC) type, which is activated as a result of intramolecular motion deforming the structure of the oz ligand and distorting the iridium coordination sphere. Formally, the rotational movement of the oxazoline relative to the C-C bond in the oz ligand is the main active coordinate that leads to the opening of the triplet channel. The rotation of the oxazoline group a

SUBMITTER: Lodowski P 

PROVIDER: S-EPMC10856369 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature