From blue to full color – theoretical design and characterization of a series of Ir(iii) complexes containing azoline ligand with potential application in OLEDs. Issue 34 (18th August 2017)

• Record Type: Journal Article
• Authors: Duan, Ying-Chen; Wu, Yong; Ren, Xin-Yao; Zhao, Liang; Geng, Yun; Zhang, Min; Sun, Guang-Yan; Su, Zhong-Min
• Is Part Of: Dalton transactions. Volume 46:Issue 34(2017)
• Page Start: 11491
• Page End: 11502
• Publication Date: 2017-08-18
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/c7dt02684f
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : A series of full-color Ir(iii ) phosphorescence materials with high quantum efficiency was designed with both the radiative rate and the nonradiative ability taken into consideration. Abstract : Two reported Ir(iii ) complexes1a and1b containing oxazoline and imidazoline in ancillary ligand, respectively, were investigated by DFT/TD-DFT method. In order to obtain full-color display materials, we designed a group of Ir(iii ) complexes2a–3d based on1a, which exhibits higher quantum efficiency in phosphorescence, by introducing electron-donating/electron-withdrawing moieties to different positions of the ancillary ligand to adjust emission color. In addition to calculating the radiation rate and analyzing its determining factors, we also estimated nonradiative ability by evaluating the spin–orbit coupling matrix element between the ground state (S0 ) and the lowest triplet state (T1 ) as well as the reorganization energy from T1 to S0 to estimate quantum efficiency more accurately. In particular, an in-depth analysis on the contribution of each vibration mode to reorganization energy helped us to identify the effect of substituents on the nonradiative process. Besides, charge injection/transfer properties and energy relation of the states related to exciton quenching via the triplet metal-centered state were also examined, which provide an estimation on the OLED performance of our designed complexes. Overall, we expect2b and3c to be more efficient blue-emitting emitters than1a and3a and3b to be efficient green and red emitters, respectively.