Investigation of photophysical properties of mer-tris(8-hydroxyquinolinato) aluminum (III) and its derivatives: DFT and TD-DFTcalculations

Tai, Chin-Kuen; Chou, Yu-Ma; Wang, Bo-Cheng

doi:10.1016/j.jlumin.2010.09.030

Cited by 11 publications

(4 citation statements)

References 33 publications

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“…On the other hand, Wang et al reported the DFT/B3LYP/6-31G(d) and TD-DFT calculations for the theoretical generation of group III metal chelates of 4-hydroxy-8-methyl-1,5-naphthyridine [ 124 ]. Calculation results are consistent with the experimental data previously reported by Chen, Wu et al One year later, Lee et al published another theoretical study with aluminium chelates of 4-hydroxy-1,5-naphthyridines [ 125 ].…”

Section: Reactivity Of 15-naphthyridinesmentioning

confidence: 99%

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Synthetic Strategies, Reactivity and Applications of 1,5-Naphthyridines

et al. 2020

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This review covers the synthesis and reactivity of 1,5-naphthyridine derivatives published in the last 18 years. These heterocycles present a significant importance in the field of medicinal chemistry because many of them exhibit a great variety of biological activities. First, the published strategies related to the synthesis of 1,5-naphthyridines are presented followed by the reactivity of these compounds with electrophilic or nucleophilic reagents, in oxidations, reductions, cross-coupling reactions, modification of side chains or formation of metal complexes. Finally, some properties and applications of these heterocycles studied during this period are examined.

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Section: Reactivity Of 15-naphthyridinesmentioning

confidence: 99%

“…These studies determinate the ambipolar charge transport, high carrier mobilities and high dispersive shape of the aluminium chelate derived from 1,5-naphthyridines. Their photophysical properties have been also studied by DFT and TD-DFT theoretical methods [ 124 ].…”

Section: Applications Of 15-naphthyridinesmentioning

confidence: 99%

Synthetic Strategies, Reactivity and Applications of 1,5-Naphthyridines

et al. 2020

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“…The mer- isomer belongs to the C 1 symmetry point group, while the fac- isomer has one C 3 rotation axis, thus belonging to the C 3 symmetry point group. The isomerization of Mq 3 is an important issue with respect to the stability and emission behavior of OLED devices; for instance, fac -Alq 3 presents blue emission, instead of the typical green emission of mer -Alq 3 . − Crystallographic studies and spectroscopic characterization have shown the existence of different stable crystalline phases of Alq 3 : α, β, γ, and δ. − According to these reports, α and β polymorphs contain the mer- isomer, while the polymorphs γ and δ consist of the fac -isomer. In OLEDs, fac- isomers are particularly desirable due to their blue-shifted fluorescence and high quantum yield. ,, Gaq 3 was found to be isostructural with Alq 3 , presenting only slightly different lattice parameters .…”

Section: Introductionmentioning

confidence: 99%

Electron Transport Materials for Organic Light-Emitting Diodes: Understanding the Crystal and Molecular Stability of the Tris(8-hydroxyquinolines) of Al, Ga, and In

2014

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An experimental and theoretical study on the phase and molecular stability of Mq3 (M = Al, Ga, and In; q = 8-hydroxyquinoline) is presented. The results suggest that the energy difference between the meridional and facial isomers of Mq3 shall be significantly lower than previously though and provide an explanation for the reported mer–fac solid–solid transition. The first accurate vapor pressure measurements for Alq3, Gaq3, and Inq3 are presented, which are of great relevance for the manufacturing of thin films by vacuum deposition. Phase transition thermodynamics indicates higher cohesive energies of the mer-isomers and an entropic differentiation that can be associated with the different molecular symmetry of the mer- and fac-isomers.

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“…Numerous theoretical studies have been carried out on the derivatives of Alq3. Recently, Tai et al [17] have studied a series of Alq3-like complexes. They have calculated a series of derivatives which has been substituted by electron-withdrawing groups (F-, CN-, NO2-and phenyl-) and donating groups.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation on the Structure and Optical Properties of Alq3 and its Difluorinated Derivatives

Liu

Yan

et al. 2011

AMR

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The structures of tris(8-hydroxyquinoline) aluminum (Alq3) and its difluorinated derivatives were optimized for the ground state at the B3LYP/6-31G* level and for the excited-state at the CIS/6-31G* level. At the same time, the absorption and emission spectra based on the above structures were calculated by the time-dependent density functional theory (TD-DFT) using the PBE0 method with the 6-31G* set. A significant red shift was predicted for 3,5-difluoro-substituted Alq3 while a significant blue shift for 4,6-difluoro-substituted Alq3. In addition, the reorganization energies for electron carriers (λe) were predicted and it was found that the derivatives are potential materials for electron transport.

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Investigation of photophysical properties of mer-tris(8-hydroxyquinolinato) aluminum (III) and its derivatives: DFT and TD-DFTcalculations

Cited by 11 publications

References 33 publications

Synthetic Strategies, Reactivity and Applications of 1,5-Naphthyridines

Synthetic Strategies, Reactivity and Applications of 1,5-Naphthyridines

Electron Transport Materials for Organic Light-Emitting Diodes: Understanding the Crystal and Molecular Stability of the Tris(8-hydroxyquinolines) of Al, Ga, and In

Theoretical Investigation on the Structure and Optical Properties of Alq3 and its Difluorinated Derivatives

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