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Affiliation of Author(s):化学与生命科学学院

Teaching and Research Group:化学教研室

Journal:Polyhedron

Funded by:自选课题

Abstract:The electronic structures and phosphorescence efficiency for two series of Ir(III) complexes with different substituent groups were theoretically investigated by using density functional theory (DFT) and timedependent DFT (TDDFT) methods. The results reveal that the nature of the different substituents can influence the electron density distributions of frontier molecular orbitals and their energies, resulting in the change of transition character and emission color, while the different number of –(CH2CH2O)– units have an impact on the HOMO and LUMO energy levels of the designed complexes 2a–6a and 2b–6b. It can be speculated that the complexes 1a–4a and 1b–5b are considered to be potential candidates as blue-emitting materials. The assumed complexes 6a and 6b also are the potential candidate as an efficient green-emitting material with high photoluminescent quantum yield.

First Author:shangxiaohong

Indexed by:Journal paper

Page Number:1

Translation or Not:no

Date of Publication:2015-07-18

Pre One:[SCI]Theoretical investigation on the effects of N-substitution on the photophysical properties of two series of iridium(III) complexes Next One:【SCI】DFT/TDDFT investigation on the electronic structures andphotophysical properties of phosphorescent platinum(II) complexeswith triarylboron/triarylnitrogen-functionalized N-heterocycliccarbene chelate ligands