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231223s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21682
|2 doi
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|a pubmed24n0674.xml
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|a (NLM)20941731
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Li, Xiao-Na
|e verfasserin
|4 aut
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|a Theoretical study on phosphorescence efficiency and color tuning from orange to blue-green of Ir(III) complexes based on substituted 2-phenylimidazo[1,2-a]pyridine ligand
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 14.06.2011
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2010 Wiley Periodicals, Inc.
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|a The geometrical structures, phosphorescence quantum yields, and electroluminescence (EL) efficiency of six iridium(III) complexes containing 2-phenylimidazo[1,2-a]pyridine ligand are investigated by density functional theory (DFT), which show a wide color tuning of photoluminescence from orange (λ(em) = 550 nm) to blue-green (λ(em) = 490 nm). The calculated results shed some light on the reasons of the remarkably manipulated excited-state and EL properties through substitution effect. The Mulliken charge calculation reveals that attached -CF(3) groups on phenyl and imidazo[1,2-a]pyridine (impy) moieties (4) can make both of them as electron-deficient region, which will lead to the contraction of the whole coordination sphere and strengthen the metal-ligand interaction. While attaching two -CF(3) groups on phenyl ring can make it more electron-deficient, which will induce electron transferring from acac and impy fragment to phenyl ring, and also result in the contracted structure. The largest metal-to-ligand charge transfer ((3)MLCT) character and the smaller S(1)-T(1) energy gap (ΔE(S(1)-T(1))) value increase the emission quantum yields of 4 and 6 than other complexes. For EL efficiency, because of the similar highest occupied molecular orbital (HOMO) levels of 4 and 6 to that of holes injection material poly(N-vinylcarbazole) (PVK) and the larger dipole moments, majority hole will be accumulated on the HOMO of 4 and 6. Combination with the lower lowest unoccupied molecular orbital energy levels compared with PVK, the recombination zones of 4 and 6 can be well confined within emitting material layer (EML) and lead to the higher EL efficiency
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|a Journal Article
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|a 2,5-dipicryl-1,3,4-oxadiazole
|2 NLM
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|a Ligands
|2 NLM
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|a Organometallic Compounds
|2 NLM
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|a Oxadiazoles
|2 NLM
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|a Trinitrobenzenes
|2 NLM
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|a Iridium
|2 NLM
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|a 44448S9773
|2 NLM
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| 700 |
1 |
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|a Wu, Zhi-Jian
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Li, Xi-Yan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zhang, Hong-Jie
|e verfasserin
|4 aut
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| 700 |
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|a Liu, Xiao-Juan
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 6 vom: 30. Apr., Seite 1033-42
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:6
|g day:30
|g month:04
|g pages:1033-42
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|u http://dx.doi.org/10.1002/jcc.21682
|3 Volltext
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