title: Theoretical Investigation and Design of Highly Efficient Blue Phosphorescent Iridium(III) Complexes Bearing Fluorinated Aromatic Sulfonyl Groups.
abstract: Aromatic sulfonyl groups have attracted increasing interest due to their unique electronic features. In this article, a series of IrIIIcomplexes bearing fluorinated phenylsulfonyl groups were evaluated by density functional theory and time-dependent density functional theory methods. To explore their phosphorescence efficiencies, factors that determine the radiative decay rate constant, kr, and the nonradiative decay rate constant, knr, were computed. As demonstrated by the results, complex 4, which has fluorinated phenylsulfonyl groups at the 5-positions of the phenyl rings for all three C^N ligands, was found to have the highest phosphorescence efficiencies with the largest krand smallest knrvalues among these complexes. Moreover, it was found to exhibit significantly blueshifted behavior relative to complex 1 and emits in the blue region, and thus, it can serve as a highly efficient blue emitter for application in organic light-emitting diodes. These findings successfully illustrated the structure-properties relationship and provided valuable information for the development of future highly efficient blue-emitting phosphors.
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, 2 Tiansheng Rd, Beibei, Chongqing, China.
authors.forename: Wenting
authors.initials: W
authors.lastname: Zhang
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, 2 Tiansheng Rd, Beibei, Chongqing, China.
authors.forename: Yafei
authors.initials: Y
authors.lastname: Luo
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, 2 Tiansheng Rd, Beibei, Chongqing, China.
authors.forename: Yanyan
authors.initials: Y
authors.lastname: Xu
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, 2 Tiansheng Rd, Beibei, Chongqing, China.
authors.forename: Wenqian
authors.initials: W
authors.lastname: Li
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, 2 Tiansheng Rd, Beibei, Chongqing, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Shen
keywords: iridium; kinetics; luminescence; phosphorescence; sulfonyl unit