Theoretical study on the electronic structures and optical properties of blue phosphorescent iridium(III) complexes

Journal of Molecular Structure

Volumn 919, Issue 1-3, 2009, Pages 204-209

  Zhang, Min ^a   Li, Ze Sheng ^a   Sun, Jia Zhong ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

DFT; Excited states; Frontier molecular orbital; Reorganization energy

Indexed keywords

ABSORPTION; CHARGE TRANSFER; ELECTRONIC STRUCTURE; EXCITED STATES; ION EXCHANGE; IRIDIUM; IRIDIUM COMPOUNDS; MASS TRANSFER; MOLECULAR MODELING; MOLECULAR ORBITALS; OPTICAL PROPERTIES; ORGANIC LIGHT EMITTING DIODES (OLED); PROBABILITY DENSITY FUNCTION;

CHARGE TRANSPORTS; CHARGE-TRANSFER RATES; DFT; DFT METHODS; ELECTRON-DONATING GROUPS; ELECTRON-WITHDRAWING; EMISSION SPECTRUMS; EMISSION TRANSITIONS; EXCITED-STATE GEOMETRIES; EXPERIMENTAL DATUM; EXPERIMENTAL DESIGNS; FRONTIER MOLECULAR ORBITAL; GROUND-STATE; HOMO-LUMO GAPS; REORGANIZATION ENERGY; SUBSTITUTE GROUPS; THEORETICAL STUDIES;

EMISSION SPECTROSCOPY;

EID: 58849164772     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.09.007     Document Type: Article

References (34)

1. Mitschle U., and Bäuerle P. J. Mater. Chem. 10 (2000) 1471
2. Avilov I., Minoofar P., Cornil J., and De Cola L. J. Am. Chem. Soc. 129 (2007) 8247
3. Adachi C., Baldo M.A., Thompson M.E., and Forrest S.R. J. Appl. Phys. 90 (2001) 5048
4. Adachi C., Baldo M.A., Forrest S.R., and Thompson M.E. Appl. Phys. Lett. 77 (2000) 904
5. Dedeian K., Shi J., Shepherd N., Forsythe E., and Morton C.C. Inorg. Chem. 44 (2005) 4445
6. Yang C.H., Li S.W., and Chi Y. Inorg. Chem. 44 (2005) 7770
7. T. Sajoto, P.I. Djurovich, A. Tamayo, M. Yousufuddin, M.E. Thompson, 44 (2005) 7992.
8. Mak Ch.S.K., Hayer A., Pascu S.I., Watkins S.E., Holmes A.B., KÄohler A., and Friend R.H. Chem. Commun. 4078 (2005)
9. Kwon T.-H., Cho H.S., Kim M.K., Kim J.-W., Kim J.-J., Lee K.H., Park S.J., Shin I.-S., Kim H., Shin D.M., Chung Y.K., and Hong J.-I. Organometallics 24 2005 (1578)
10. Hwang F.-M., Chen H.-Y., Chen P.-S., Liu C.-S., Chi Y., Shu C.-F., Wu F.-I., Chou P.-T., Peng S.-M., and Lee G.-H. Inorg. Chem. 44 (2005) 1344
11. Yang C.-H., Li S.-W., Chi Y., Cheng Y.-M., Yeh Y.-S., Chou P.-T., Lee G.-H., Wang C.-H., and Shu C.-F. Inorg. Chem. 44 (2005) 7770
12. Coppo P., Plummer E.A., and De Cola I. Chem. Commun. (2004) 1774
13. Tsuzuki T., Shirasawa N., Suzuki T., and Tokito S. Adv. Mater. 15 (2003) 1455
14. Grushin V.V., Herron N., LeCloux D.D., Marshall W.J., Petrov V.A., and Wang Y. Chem. Commun. (2001) 1494
15. Laskar I.R., Hsu S.F., and Chen T.M. Polyhedron 24 (2005) 189
16. Wu L.-L., Yang C.-H., Sun I.-W., Chu S.-Y., Kao P.-C., and Huang H.-H. Organometallics 26 (2007) 2017
17. Yeh S.-J., Wu M.-F., Chen C.-T., Song Y.-H., Chi Y., Ho M.-H., Hsu S.-F., and Chem C.H. Adv. Mater. 17 (2005) 285
18. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
19. Becke A.D. J. Chem. Phys. 98 (1993) 5648
20. Foresman J.B., Head-Gordon M., Pople J.A., and Frisch M.J. J. Phys. Chem. 96 (1992) 135
21. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
22. Matsuzawa N.N., and Ishitani A. J. Phys. Chem. A 105 (2001) 4953
23. Stratmann R.E., and Scuseria G.E. J. Chem. Phys. 109 (1998) 8218
24. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida,T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.
25. Lin B.C., Cheng C.P., and Lao Z.P.M. Phys. Chem. A 107 (2003) 5241
26. Wang I., Estelle B.A., Olivier S., Alain I., and Baldeck P.L. J. Opt. A Pure Appl. Opt. 4 (2002) s258
27. Curioni A., Boero M., and Andreoni W. Chem. Phys. Lett. 294 (1998) 263
28. Hutchison G.R., Ratner M.A., and Marks T.J. J. Am. Chem. Soc. 127 (2005) 2339
29. Epstein A.J., Lee W.P., and Prigodin V.N. Synth. Met. 117 (2001) 9
30. Reedijk J.A., Marks H.C.F., van Bohemen S.M.C., Hilt O., Brom H.B., and Michels M.A.J. Synth. Met. 101 (1999) 475
31. Mott N.F., and Davis E.A. Electronic Processes in Non-Crystalline Materials. second ed. (1979), Oxford University Press, Oxford
32. Marcus R.A. Rev. Mod. Phys. 65 (1993) 599
33. Marcus R.A., and Eyring H. Annu. Rev. Phys. Chem. 15 (1964) 155
34. Marcus R.A. J. Chem. Phys. 24 (1956) 966