Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory

Journal of Luminescence

Volumn 138, Issue , 2013, Pages 223-228

  Han, Deming ^a   Zhang, Gang ^b   Cai, Hongxing ^a   Zhang, Xihe ^a   Zhao, Lihui ^a  

^a CHANGCHUN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

Absorption; DFT; Emission; Iridium; Phosphorescent

Indexed keywords

ABSORPTION AND EMISSION SPECTRA; ABSORPTION AND EMISSIONS; DFT; ELECTRON-DONATING SUBSTITUENTS; EXCITED-STATE GEOMETRIES; PHOSPHORESCENT; REORGANIZATION ENERGIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ABSORPTION; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EMISSION SPECTROSCOPY; IONIZATION POTENTIAL; IRIDIUM; LIGHT EMISSION; NEUTRON EMISSION; PHOSPHORESCENCE; QUANTUM CHEMISTRY;

ELECTRONS;

EID: 84875195031     PISSN: 00222313     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jlumin.2013.02.011     Document Type: Article

References (29)

1. C. Adachi, M.A. Baldo, M.E. Thompson, and S.R. Forrest J. Appl. Phys. 90 2001 5048
2. M.A. Baldo, C. Adachi, and S.R. Forrest Phys. Rev. B: Condens. Matter 62 2000 10967
3. S. Reineke, K. Walzer, and K. Leo Phys. Rev. B: Condens. Matter 75 2007 125328
4. W. Staroske, M. Pfeiffer, K. Leo, and M. Hoffmann Phys. Rev. Lett. 98 2007 197402
5. C. Adachi, M.A. Baldo, S.R. Forrest, and M.E. Thompson Appl. Phys. Lett. 77 2000 904
6. M.A. Baldo, D.F. O'Brien, Y. You, A. Shoustikov, S. Sibley, M.E. Thompson, and S.R. Forrest Nature 395 1998 151
7. E. Baranoff, H.J. Bolink, F. De Angelis, S. Fantacci, D. Di Censo, K. Djellab, M. Gratzel, and K. Nazeeruddin Dalton Trans. 39 2010 8914
8. E. Baranoff, B.F.E. Curchod, J. Frey, R. Scopelliti, F. Kessler, I. Tavernelli, U. Rothlisberger, M. Gratzel, and K. Nazeeruddin Inorg. Chem. 51 2012 215
9. M.S. Lowry, W.R. Hudson, R.A. Pascal, and S. Bernhard J. Am. Chem. Soc. 126 2004 14129
10. E. Holder, B.M.W. Langeveld, and U.S. Schubert Adv. Mater. 17 2005 1109
11. Y. Sun, N.C. Giebink, H. Kanno, B. Ma, M.E. Thompson, and S.R. Forrest Nature 440 2006 908
12. C.S.K. Mak, A. Hayer, S.I. Pascu, S.E. Watkins, A.B. Holmes, A. Köhler, and R.H. Friend Chem. Commun. 2005 4708
13. F.M. Hwang, H.Y. Chen, P.S. Chen, C.S. Liu, Y. Chi, C.F. Shu, F.I. Wu, P.T. Chou, S.M. Peng, and G.H. Lee Inorg. Chem. 44 2005 1344
14. C.H. Yang, S.W. Li, Y. Chi, Y.M. Cheng, Y.S. Yeh, P.T. Chou, G.H. Lee, C.H. Wang, and C.F. Shu Inorg. Chem. 44 2005 7770
15. T.H. Kwon, H.S. Cho, M.K. Kim, J.W. Kim, J.J. Kim, K.H. Lee, S.J. Park, I.S. Shin, H. Kim, D.M. Shin, Y.K. Chung, and J.I. Hong Organometallics 24 2005 1578
16. Shin Aoki Yosuke Hisamatsu Eur. J. Inorg. Chem. 35 2011 5360
17. S.W. Thomas III, K. Venkatesan, P. Müller, and T.M. Swager J. Am. Chem. Soc. 128 2006 16641
18. M. Tavasli, T.N. Moore, Y. Zheng, M.R. Bryce, M.A. Fox, G.C. Griffiths, V. Jankus, H.A. Al-Attarc, and A.P. Monkman J. Mater. Chem. 22 2012 6419
19. E. Runge, and E.K.U. Gross Phys. Rev. Lett. 52 1984 997
20. S.L. Mayo, B.D. Olafson, and W.A. Goddard J. Phys. Chem. 94 1990 8897
21. B. Mennucci, and J. Tomasi J. Chem. Phys. 106 1997 5151
22. K.L. Bak, P. Jørgensen, T. Helgaker, K. Ruud, and H.J.A. Jensen J. Chem. Phys. 98 1993 8873
23. J. Autschbach, T. Ziegler, S.J.A. Gisbergen, and E.J. Baerends J. Chem. Phys. 116 2002 6930
24. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, 2009 (Gaussian, Inc.: Wallingford CT).
25. E. Baranoff, I. Jung, R. Scopelliti, E. Solari, M. Grätzel, and M.K. Nazeeruddin Dalton Trans. 40 2011 6860
26. M. Zhang, Z.S. Li, Y. Li, J. Liu, and J.Z. Sun Int. J. Quantum Chem. 109 2009 1167
27. G.R. Hutchison, M.A. Ratner, and T.J. Marks J. Am. Chem. Soc. 127 2005 2339
28. E. Baranoff, B.F.E. Curchod, F. Monti, F. Steimer, G. Accorsi, I. Tavernelli, U. Rothlisberger, R. Scopelliti, M. Grätzel, and M.K. Nazeeruddin Inorg. Chem. 51 2012 799
29. K. Świderek, and P. Paneth J. Phys. Org. Chem. 22 2009 845