caa a22 4500 605513465 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-014-2557-1 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2557-1 Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages [Elektronische Daten] [Shengxian Xu, Jinglan Wang, Hongying Xia, Feng Zhao, Yibo Wang] The accurate prediction for the emission energies of the phosphorescent Ir (III) complexes is very useful for the realizing of full-color displays and large-area solid-state lighting in OLED fields. Quantum chemistry calculations based on TDDFT methods are most widely used to directly compute the triplet vertical excitation energies, yet sometimes the universality of these calculations can be limited because of the lack of experimental data for the relative family of structural analogues. In this letter, 16 literature emission energies at low temperature are linearly correlated with their theoretical values computed by TDDFT using exchange-correlation functionals containing various HF exchange percentage with the relation of E exp em  = 1.2Ē calc em . The relation is proven to be robust across a wide range of structures for Ir (III) complexes. These theoretical studies should be expected to provide some guides for the design and synthesis of efficient emitting materials. Graphical Abstract Iridium (III) complexes Springer-Verlag Berlin Heidelberg, 2015 Density functional theory nationallicence Emission energy nationallicence HF exchange nationallicence Iridium (III) complex nationallicence Vertical excitation energy nationallicence Xu Shengxian School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Wang Jinglan School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Xia Hongying School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Zhao Feng School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Wang Yibo Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, 550025, Guiyang, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-014-2557-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2557-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xu Shengxian School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Wang Jinglan School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Xia Hongying School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Zhao Feng School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Wang Yibo Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, 550025, Guiyang, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894