A theoretical investigation on the electronic structures and phosphorescent properties of three heteroleptic iridium(III) complexes with different substituted ancillary groups. (2nd August 2016)

• Record Type: Journal Article
• Authors: Han, Deming; Wang, Xiaogang; Zhao, Lihui; Pang, Chunying; Wang, Qingshuang; Zhang, Gang
• Is Part Of: Molecular physics. Volume 114:Number 15(2016)
• Page Start: 2265
• Page End: 2271
• Publication Date: 2016-08-02
• Subjects: DFT -- TDDFT -- iridium(III) complex -- phosphorescent -- emission; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2016.1195928
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: Three heteroleptic iridium(III) complexes 1, 2 and 3 bearing two cyclometalating 2′, 6′-difluoro-2, 3′-bipyridyl (dfpypy) chelates and one pyridyl pyrazolate ligand have been investigated by using the density functional theory/time-dependent density functional theory method to study the influence of the different substituent groups (―CF3 and ―N(CH3 )2 moiety on the electronic structures, phosphorescent properties and the organic light-emitting diode performance. The lowest energy absorption wavelength calculated is in good agreement with the experimental value. The lowest energy emissions of complexes1, 2 and3 are localised at 454, 534 and 821 nm, respectively. Ionisation potential and electron affinity have been calculated to evaluate the injection abilities of holes and electrons into these complexes. The calculated results show that the different substitute groups affect the charge transfer rate and balance. Finally, we hope that this study can provide a good guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes. Abstract :