Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5159825 | Journal of Molecular Structure | 2018 | 7 Pages |
Abstract
With the help of DFT and TDDFT, a series of functionalized mononuclear iridium (III) complexes were systematically investigated to make clear the effect of auxiliary ligands on their electrionic and photophysical properties. It can be found that introducing electron withdrawing group (CF3) on benzene moiety can stabilize HOMO level, thus leading to wider HOMO-LUMO gap and blue shift in spectrum. More importantly, introducing CF3 on benzene moiety can also significantly improve the radiative decay rate (kr). On the other hand, the incorporation of electron donating groups (such as -Ph(CH3)3) into pyridine moiety on ligand reduce kr. The complexes 1c-3c and 1d-3d have improved charge balance ability and larger percentage of metal character. The results revealed the nature of the different substituents have a significant effect on the HOMO, LUMO energy levels and kr, resulting in the change of emission color and the quantum efficiency (Φp).
Related Topics
Physical Sciences and Engineering
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Organic Chemistry
Authors
Shujie Liu, Yangen Li, Xiaoying Hu, Xiangdong Liu, Bo Guan,