Electronic structures and spectral properties of the optoelectronic material rhenium (I) tricarbonyl complexes containing spiro[dipyridine-fluorene]-type ligands

被引：1

作者：

Xia, Hongying ^{[1
]}

Zhao, Feng ^{[1
]}

机构：

[1] Jiangxi Sci & Technol Normal Univ, Jiangxi Key Lab Organ Chem, Nanchang 330013, Jiangxi, Peoples R China

来源：

PROGRESS IN MATERIALS AND PROCESSES, PTS 1-3 | 2013年 / 602-604卷

关键词：

Re (I) complexes; organic light emitting diodes; sprio; density functional theory; SPIRO;

D O I：

10.4028/www.scientific.net/AMR.602-604.866

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A rhenium (1) complex containing the new spriodipyridine-type ligand, spiro[cyclopenta[1,2-b:5,4-b']dipyridine-5,9'-fluorene], was investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The HOMO is pi character, while the LUMO is pi* orbitals of the pyridine ligands. The lowest lying absorption band of the complexes has the HOMO-2 -> LUMO transition configurations resulting in the MLCT/LLCT characters

引用

页码：866 / 869

页数：4

共 12 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[2] Complexes of Schiff bases and intermediates in the copper-catalyzed oxidative heterocyclization by atmospheric oxygen
Bluhm, ME
Ciesielski, M
Gorls, H
Walter, O
Doring, M
[J]. INORGANIC CHEMISTRY, 2003, 42 (26) : 8878 - 8885
[3] Frisch M. J., 2016, Gaussian 09 Revis, DOI 10.1159/000348293
[4] Orange phosphorescent organic light-emitting diodes using new spiro [benzoanthracene-fluorene]-type host materials
Kim, Ji-Young
Lee, Chil-Won
Jang, Jee Geun
Gong, Myoung-Seon
[J]. DYES AND PIGMENTS, 2012, 94 (02) : 304 - 313
[5] Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries
Mennucci, B
Tomasi, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (12) : 5151 - 5158
[6] Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865
[7] Realizing green phosphorescent light-emitting materials from rhenium(I) pyrazolato diimine complexes
Ranjan, S
Lin, SY
Hwang, KC
Chi, Y
Ching, WL
Liu, CS
Tao, YT
Chien, CH
Peng, SM
Lee, GH
[J]. INORGANIC CHEMISTRY, 2003, 42 (04) : 1248 - 1255
[8] Electrogenerated chemiluminescence .59. Rhenium complexes
Richter, MM
Debad, JD
Striplin, DR
Crosby, GA
Bard, AJ
[J]. ANALYTICAL CHEMISTRY, 1996, 68 (24) : 4370 - 4376
[9] Computational and spectroscopic studies of new rhenium(I) complexes containing pyridylimidazo[1,5-a]pyridine ligands:: Charge transfer and dual emission by fine-tuning of excited states
Salassa, Luca
Garino, Claudio
Albertino, Andrea
Volpi, Giorgio
Nervi, Carlo
Gobetto, Roberto
Hardcastle, Kenneth I.
[J]. ORGANOMETALLICS, 2008, 27 (07) : 1427 - 1435
[10] Low molecular organic glasses for blue electroluminescence
Salbeck, J
Yu, N
Bauer, J
Weissortel, F
Bestgen, H
[J]. SYNTHETIC METALS, 1997, 91 (1-3) : 209 - 215

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