Electronic structure and molecular orbital study of the first excited state of the high-efficiency blue OLED material bis(2-methyl-8-quinolinolato)aluminum(III) hydroxide complex from ab initio and TD-B3LYP

Hong-Ze Gao; Zhong-Min Su; Chun-Sheng Qin; Ri-Gen Mo; Yu-He Kan

doi:10.1002/qua.10803

Electronic structure and molecular orbital study of the first excited state of the high-efficiency blue OLED material bis(2-methyl-8-quinolinolato)aluminum(III) hydroxide complex from ab initio and TD-B3LYP

International Journal of Quantum Chemistry ◽

10.1002/qua.10803 ◽

2003 ◽

Vol 97 (6) ◽

pp. 992-1001 ◽

Cited By ~ 11

Author(s):

Hong-Ze Gao ◽

Zhong-Min Su ◽

Chun-Sheng Qin ◽

Ri-Gen Mo ◽

Yu-He Kan

Keyword(s):

Electronic Structure ◽

Excited State ◽

Ab Initio ◽

Molecular Orbital ◽

High Efficiency ◽

Molecular Orbital Study ◽

Orbital Study ◽

First Excited State

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Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum(III)

Chemistry of Materials ◽

10.1021/cm010121d ◽

2001 ◽

Vol 13 (8) ◽

pp. 2632-2640 ◽

Cited By ~ 171

Author(s):

Mathew D. Halls ◽

H. Bernhard Schlegel

Keyword(s):

Excited State ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

First Excited State

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Ab initio molecular orbital study on the electronic structure of some excited hydrogen-bonding systems

The Journal of Physical Chemistry ◽

10.1021/j150650a002 ◽

1984 ◽

Vol 88 (6) ◽

pp. 1052-1055 ◽

Cited By ~ 17

Author(s):

Hidetsugu Tanaka ◽

Kichisuke Nishimoto

Keyword(s):

Hydrogen Bonding ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Bonding Systems

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The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)57:6<1121::aid-qua10>3.0.co;2-a ◽

1996 ◽

Vol 57 (6) ◽

pp. 1121-1129 ◽

Cited By ~ 10

Author(s):

K. D. Schierbaum ◽

Wei-Xing Xu

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Intrinsic Defects ◽

Molecular Orbital Study ◽

Orbital Study

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Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Organometallics ◽

10.1021/om00036a019 ◽

1993 ◽

Vol 12 (12) ◽

pp. 4788-4798 ◽

Cited By ~ 7

Author(s):

Jean Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Rotational Barrier ◽

Molecular Orbital Study ◽

Orbital Study

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Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')

Organometallics ◽

10.1021/om00024a023 ◽

1994 ◽

Vol 13 (12) ◽

pp. 4765-4780 ◽

Cited By ~ 7

Author(s):

Jean-Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

Inorganic Chemistry ◽

10.1021/ic951457q ◽

1996 ◽

Vol 35 (13) ◽

pp. 3885-3890 ◽

Cited By ~ 19

Author(s):

Santo Di Bella ◽

Giuseppe Lanza ◽

Antonino Gulino ◽

Ignazio Fragalà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectroscopy ◽

Electronic Spectroscopy ◽

Molecular Orbital Study ◽

Orbital Study

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Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

Inorganica Chimica Acta ◽

10.1016/s0020-1693(00)88041-x ◽

1984 ◽

Vol 90 (2) ◽

pp. 105-109 ◽

Cited By ~ 9

Author(s):

S. Millefiori ◽

A. Millefiori ◽

G. Granozzi

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: ELECTRONIC STRUCTURE AND MOLECULAR CONFORMATION OF FURAN AND PYRROLE AZOMETHINES. AN AB INITIO MOLECULAR ORBITAL STUDY

Chemischer Informationsdienst ◽

10.1002/chin.198151082 ◽

1981 ◽

Vol 12 (51) ◽

Author(s):

S. MILLEFIORI ◽

A. MILLEFIORI

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Conformation ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: AB INITIO MOLECULAR ORBITAL STUDY OF THE GEOMETRIC AND ELECTRONIC STRUCTURE OF DIMETHYLSULFURDIIMINE

Chemischer Informationsdienst ◽

10.1002/chin.198511078 ◽

1985 ◽

Vol 16 (11) ◽

Author(s):

S. MILLEFIORI ◽

A. MILLEFIORI ◽

G. GRANOZZI

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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Ab Initio Molecular Orbital Study of Na(H2O)n (n = 1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes

Journal of the American Chemical Society ◽

10.1021/ja00104a024 ◽

1994 ◽

Vol 116 (25) ◽

pp. 11436-11443 ◽

Cited By ~ 86

Author(s):

Kenro Hashimoto ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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Electronic structure and molecular orbital study of the first excited state of the high-efficiency blue OLED material bis(2-methyl-8-quinolinolato)aluminum(III) hydroxide complex from ab initio and TD-B3LYP

Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum(III)

Ab initio molecular orbital study on the electronic structure of some excited hydrogen-bonding systems

The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp*3(.mu.-H)3(.mu.3-H)2, Ru3Cp*3(.mu.-H)6+, and Ru3Cp*3(.mu.-H)3 and Rearrangement of Ru3Cp*3(.mu.-H)3(.mu.3:.eta.2-HCCR')

Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

ChemInform Abstract: ELECTRONIC STRUCTURE AND MOLECULAR CONFORMATION OF FURAN AND PYRROLE AZOMETHINES. AN AB INITIO MOLECULAR ORBITAL STUDY

ChemInform Abstract: AB INITIO MOLECULAR ORBITAL STUDY OF THE GEOMETRIC AND ELECTRONIC STRUCTURE OF DIMETHYLSULFURDIIMINE

Ab Initio Molecular Orbital Study of Na(H2O)n (n = 1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')