Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages
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| 024 | 7 | 0 | |a 10.1007/s00894-014-2557-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2557-1 | ||
| 245 | 0 | 0 | |a Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages |h [Elektronische Daten] |c [Shengxian Xu, Jinglan Wang, Hongying Xia, Feng Zhao, Yibo Wang] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Emission energy |2 nationallicence | |
| 690 | 7 | |a HF exchange |2 nationallicence | |
| 690 | 7 | |a Iridium (III) complex |2 nationallicence | |
| 690 | 7 | |a Vertical excitation energy |2 nationallicence | |
| 700 | 1 | |a Xu |D Shengxian |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Wang |D Jinglan |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Xia |D Hongying |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Zhao |D Feng |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Wang |D Yibo |u Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, 550025, Guiyang, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-7 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2557-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-014-2557-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xu |D Shengxian |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Jinglan |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xia |D Hongying |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Feng |u School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Yibo |u Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, 550025, Guiyang, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-7 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | ||