Theoretical studies on the electronic structures and spectral properties of two iridium(III) complexes with tetraphenylimidodiphosphinate ligand

De Ming Han, Gang Zhang, Li Hui Zhao

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The geometrical structures, electronic structures, and spectral properties of two Ir(III) complexes with tetraphenylimidodiphosphinate ligand were investigated theoretically. The ground and the lowest lying triplet excited states were fully optimized at the B3LYP/LANL2DZ. TDDFT/PCM calculations have been employed to predict the absorption and emission spectra starting from the ground and excited state geometries, respectively. The lowest lying absorptions were calculated to be at 436 and 405 nm for the two Ir(III) complexes, respectively, and they have the transition configuration of HOMO → LUMO. The lowest lying transitions can be assigned as metal/ligand-to-ligand charge transfer (MLCT/LLCT) character for the two Ir(III) complexes. Ionization potentials (IP) and electron affinities (EA) were calculated to evaluate the injection abilities of holes and electrons. The theoretical results can be expected to provide valuable information to design new OLED materials.

Original languageEnglish (US)
Title of host publicationFuture Optical Materials and Circuit Design
Pages35-39
Number of pages5
DOIs
StatePublished - Mar 11 2013
Event2012 International Conference on Future Optical Materials and Circuit Design, FOMCD 2012 - Xiamen, China
Duration: Dec 27 2012Dec 28 2012

Publication series

NameAdvanced Materials Research
Volume660
ISSN (Print)1022-6680

Conference

Conference2012 International Conference on Future Optical Materials and Circuit Design, FOMCD 2012
CountryChina
CityXiamen
Period12/27/1212/28/12

Fingerprint

Iridium
Electronic structure
Ligands
Excited states
Electron affinity
Pulse code modulation
Ionization potential
Organic light emitting diodes (OLED)
Ground state
Charge transfer
Geometry
Electrons
Metals

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Han, D. M., Zhang, G., & Zhao, L. H. (2013). Theoretical studies on the electronic structures and spectral properties of two iridium(III) complexes with tetraphenylimidodiphosphinate ligand. In Future Optical Materials and Circuit Design (pp. 35-39). (Advanced Materials Research; Vol. 660). https://doi.org/10.4028/www.scientific.net/AMR.660.35
Han, De Ming ; Zhang, Gang ; Zhao, Li Hui. / Theoretical studies on the electronic structures and spectral properties of two iridium(III) complexes with tetraphenylimidodiphosphinate ligand. Future Optical Materials and Circuit Design. 2013. pp. 35-39 (Advanced Materials Research).
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abstract = "The geometrical structures, electronic structures, and spectral properties of two Ir(III) complexes with tetraphenylimidodiphosphinate ligand were investigated theoretically. The ground and the lowest lying triplet excited states were fully optimized at the B3LYP/LANL2DZ. TDDFT/PCM calculations have been employed to predict the absorption and emission spectra starting from the ground and excited state geometries, respectively. The lowest lying absorptions were calculated to be at 436 and 405 nm for the two Ir(III) complexes, respectively, and they have the transition configuration of HOMO → LUMO. The lowest lying transitions can be assigned as metal/ligand-to-ligand charge transfer (MLCT/LLCT) character for the two Ir(III) complexes. Ionization potentials (IP) and electron affinities (EA) were calculated to evaluate the injection abilities of holes and electrons. The theoretical results can be expected to provide valuable information to design new OLED materials.",
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Han, DM, Zhang, G & Zhao, LH 2013, Theoretical studies on the electronic structures and spectral properties of two iridium(III) complexes with tetraphenylimidodiphosphinate ligand. in Future Optical Materials and Circuit Design. Advanced Materials Research, vol. 660, pp. 35-39, 2012 International Conference on Future Optical Materials and Circuit Design, FOMCD 2012, Xiamen, China, 12/27/12. https://doi.org/10.4028/www.scientific.net/AMR.660.35

Theoretical studies on the electronic structures and spectral properties of two iridium(III) complexes with tetraphenylimidodiphosphinate ligand. / Han, De Ming; Zhang, Gang; Zhao, Li Hui.

Future Optical Materials and Circuit Design. 2013. p. 35-39 (Advanced Materials Research; Vol. 660).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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