Theoretical investigation of a blue hydroxyquinaldine-based aluminum(III) complex

Kin-Yiu WONG; C. F. Lo; W. Y. Sham; H. H. Fong; Shu Kong SO; Louis M L LEUNG

doi:10.1016/j.physleta.2003.12.030

Theoretical investigation of a blue hydroxyquinaldine-based aluminum(III) complex

Kin-Yiu WONG, C. F. Lo^*, W. Y. Sham, H. H. Fong, Shu Kong SO, Louis M L LEUNG

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › peer-review

7 Citations (Scopus)

Abstract

The absorption and light-emitting properties of a blue aluminum complex are investigated theoretically. The complex is bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq)₂OH] and emits at about 485 nm. Very bright organic light-emitting diodes can be fabricated from Al(Mq) ₂OH with a maximum luminance of about 14000 cd/m². The geometry, bonding, and frontier orbitals are examined in details by self-consistent Hartree-Fock method and by density functional theory. Computational results indicate that the peak emission is mainly determined by the 2-methyl-8-quinolinol group and is independent of the hydroxide group. The computed absorption and emission gaps are in good agreement with experimentally determined values.

Original language	English
Pages (from-to)	194-198
Number of pages	5
Journal	Physics Letters A
Volume	321
Issue number	3
DOIs	https://doi.org/10.1016/j.physleta.2003.12.030
Publication status	Published - 2 Feb 2004

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Ab initio calculations
Bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq)OH]

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10.1016/j.physleta.2003.12.030

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@article{0a64084d90d14e01be92b85634de17d6,

title = "Theoretical investigation of a blue hydroxyquinaldine-based aluminum(III) complex",

abstract = "The absorption and light-emitting properties of a blue aluminum complex are investigated theoretically. The complex is bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq)2OH] and emits at about 485 nm. Very bright organic light-emitting diodes can be fabricated from Al(Mq) 2OH with a maximum luminance of about 14000 cd/m2. The geometry, bonding, and frontier orbitals are examined in details by self-consistent Hartree-Fock method and by density functional theory. Computational results indicate that the peak emission is mainly determined by the 2-methyl-8-quinolinol group and is independent of the hydroxide group. The computed absorption and emission gaps are in good agreement with experimentally determined values.",

keywords = "Ab initio calculations, Bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq)OH]",

author = "Kin-Yiu WONG and Lo, {C. F.} and Sham, {W. Y.} and Fong, {H. H.} and SO, {Shu Kong} and LEUNG, {Louis M L}",

note = "Funding Information: This research is partially supported by the Incentive Fund of the Physics Department of the Chinese University of Hong Kong and was performed in part using the IBM RS/6000SP system in the Information Technology Services Center (ITSC). Support of this research by the Research Committee of Hong Kong Baptist University (Grant # FRG/01-02/II-68) is gratefully acknowledged. ",

year = "2004",

month = feb,

day = "2",

doi = "10.1016/j.physleta.2003.12.030",

language = "English",

volume = "321",

pages = "194--198",

journal = "Physics Letters A",

issn = "0375-9601",

publisher = "Elsevier",

number = "3",

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TY - JOUR

T1 - Theoretical investigation of a blue hydroxyquinaldine-based aluminum(III) complex

AU - WONG, Kin-Yiu

AU - Lo, C. F.

AU - Sham, W. Y.

AU - Fong, H. H.

AU - SO, Shu Kong

AU - LEUNG, Louis M L

N1 - Funding Information: This research is partially supported by the Incentive Fund of the Physics Department of the Chinese University of Hong Kong and was performed in part using the IBM RS/6000SP system in the Information Technology Services Center (ITSC). Support of this research by the Research Committee of Hong Kong Baptist University (Grant # FRG/01-02/II-68) is gratefully acknowledged.

PY - 2004/2/2

Y1 - 2004/2/2

N2 - The absorption and light-emitting properties of a blue aluminum complex are investigated theoretically. The complex is bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq)2OH] and emits at about 485 nm. Very bright organic light-emitting diodes can be fabricated from Al(Mq) 2OH with a maximum luminance of about 14000 cd/m2. The geometry, bonding, and frontier orbitals are examined in details by self-consistent Hartree-Fock method and by density functional theory. Computational results indicate that the peak emission is mainly determined by the 2-methyl-8-quinolinol group and is independent of the hydroxide group. The computed absorption and emission gaps are in good agreement with experimentally determined values.

AB - The absorption and light-emitting properties of a blue aluminum complex are investigated theoretically. The complex is bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq)2OH] and emits at about 485 nm. Very bright organic light-emitting diodes can be fabricated from Al(Mq) 2OH with a maximum luminance of about 14000 cd/m2. The geometry, bonding, and frontier orbitals are examined in details by self-consistent Hartree-Fock method and by density functional theory. Computational results indicate that the peak emission is mainly determined by the 2-methyl-8-quinolinol group and is independent of the hydroxide group. The computed absorption and emission gaps are in good agreement with experimentally determined values.

KW - Ab initio calculations

KW - Bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq)OH]

UR - http://www.scopus.com/inward/record.url?scp=1042266407&partnerID=8YFLogxK

U2 - 10.1016/j.physleta.2003.12.030

DO - 10.1016/j.physleta.2003.12.030

M3 - Journal article

AN - SCOPUS:1042266407

SN - 0375-9601

VL - 321

SP - 194

EP - 198

JO - Physics Letters A

JF - Physics Letters A

IS - 3

ER -

Theoretical investigation of a blue hydroxyquinaldine-based aluminum(III) complex

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