Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands

作者：Li, Xin; Minaev, Boris; Agren, Hans^*; Tian, He

来源：Journal of Physical Chemistry C, 2011, 115(42): 20724-20731.

DOI：10.1021/jp206279g

• ROW TRANSITION-ELEMENTS
• AB-INITIO
• PHOSPHORESCENCE PARAMETERS
• ELECTROLUMINESCENT DEVICES
• CONJUGATED POLYMERS
• IR(III) COMPLEXES
• ENERGY-TRANSFER
• EMISSION
• EFFICIENCY
• STATES

Linear and quadratic response time-dependent density functional theory is applied to study the photophysical properties of iridium complexes with phenylisoquinoline and phenylpyridine ligands. The ground-state geometries, frontier molecular orbitals, absorption spectra, phosphorescence wavelengths, and radiative rate constants are computed to facilitate better understanding of the structure-property relationships of these iridium complexes used in organic light-emitting diodes (OLEDs) to enhance spin-orbit coupling and triplet state emission. The agreement obtained between calculated and available experimental data indicates a possibility to guide the design of phosphorescence-based OLEDs by predicting their relevant properties through quantum mechanical calculations.

• 出版日期2011-10-27
• 单位华东理工大学