Abstract
The electronic structures and photophysical properties of three homoleptic iridium(iii) complexes IrL3 with C^N ligands, including 2a (L = 1-(2,6-diisopropylphenyl)-2-phenyl-1H-imidazole), 5a (L = 1-(2,6-dimethylphenyl)-2-phenyl-1H-imidazole), and 6a (L = 1-(3,5-diisopropylbiphenyl-4-yl)-2-phenyl-1H-imidazole), are investigated by means of the density functional method. Furthermore, seven new complexes are theoretically designed, including 1a (L = 1,2-diphenyl-1H-imidazole), 3a (L = 1-(2,6-dimethoxyphenyl)-2-phenyl-1H-imidazol), 4a (L = 2-(2-phenyl-1H-imidazol-1-yl)isophthalaldehyde), 1b (L = 2-(biphenyl-3-yl)-1H-imidazole), 2b (L = 2-(2',6'-diisopropylbiphenyl-3-yl)-1H-imidazole), 3b (L = 2-(2',6'-dimethoxybiphenyl-3-yl)-1H-imidazole), and 4b (L = 3'-(1H-imidazol-2-yl)biphenyl-2,6-dicarbaldehyde), to explore the influence of different substituents and different substituted positions on the electronic structures, phosphorescence properties, and organic light-emitting diode (OLED) performance. The HOMO-LUMO energy gap is greatly decreased by introduction of the -CHO group into the phenyl ring (4a and 4b see -sketched structures for all the investigated Ir(iii) complexes). As a result, their absorption and emission spectra presen...Continue Reading
References
Jan 15, 1988·Physical Review. B, Condensed Matter·C LeeR G Parr
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 29, 2000·Nature·M A BaldoS R Forrest
Jun 12, 2003·Journal of the American Chemical Society·Arnold B TamayoMark E Thompson
Jul 23, 2004·The Journal of Chemical Physics·Yoshihiro TawadaKimihiko Hirao
Aug 19, 2007·Inorganic Chemistry·Kari A McGee, Kent R Mann
Apr 12, 2008·Inorganic Chemistry·Maria AbrahamssonPetter Persson
Apr 22, 2008·Chemistry : a European Journal·Yi-Hwa SongChung-Chih Wu
Jun 23, 2009·Chemistry : a European Journal·Glenna So-Ming Tong, Chi-Ming Che
May 24, 2011·Inorganic Chemistry·Lili ShiZhijian Wu
Jan 10, 2012·Inorganic Chemistry·Yonghao ZhengMartin R Bryce
Sep 28, 2013·Journal of the American Chemical Society·Wai Han LamVivian Wing-Wah Yam
Dec 18, 2013·Inorganic Chemistry·Akihiro NakagawaShin Aoki
Dec 19, 2013·Physical Chemistry Chemical Physics : PCCP·Boris MinaevHans Agren
Mar 3, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Jieqiong LiJinglai Zhang