Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT.

ABSTRACT: Phosphorescent material is widely used in light-emitting devices and in the monitoring of cell phenomena. Anthraquinone compounds (AQs), as important phosphorescent materials, have potential applications as emitters for highly efficient organic light-emitting diodes (OLEDs). Therefore, the accurate calculation of the phosphorescence energy of anthraquinone compounds is particularly important. This study mainly analyzes the phosphorescence energy calculation method of anthraquinone compounds. The time-dependent density functional theory (TDDFT) and the unrestricted density functional theory (UDFT) with seven functionals are selected to calculate the phosphorescence of AQs, taking the high-precision coupled-cluster singles and doubles (CC2) method as a reference. The results showed that the

SUBMITTER: Guo Y 

PROVIDER: S-EPMC10096341 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature