Theoretical studies on electronic and electron blocking properties of iridium complexes with phenylpyrazolato ligands

Synthetic Metals

Volumn 160, Issue 9-10, 2010, Pages 1015-1021

  Gao, Hongze ^a,b,c   Mo, Rigen ^a   Zhang, Houyu ^c   Wang, Yue ^c   Su, Zhong Min ^b,c  

^a CHINESE PEOPLE S ARMED POLICE FORCE ACADEMY   (China)

^b NORTHEAST NORMAL UNIVERSITY   (China)

^c Jilin University   (China)

Author keywords

DFT; Electron blocking material; Ir(ppz)3; ppz2Ir(dpm); TDDFT

Indexed keywords

DFT; ELECTRON BLOCKING; EMISSION PROPERTIES; HOLE TRANSPORT MATERIALS; IRIDIUM COMPLEX; PHOSPHORESCENT EMISSION; PYRAZOLYL; REORGANIZATION ENERGIES; TETRAMETHYL; THEORETICAL STUDY;

ELECTRIC EXCITATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; IRIDIUM COMPOUNDS; ISOMERS;

IRIDIUM;

EID: 77950937265     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.synthmet.2010.02.019     Document Type: Article

References (39)

1. King K.A., Spellane P.J., and Watts R.J. J. Am. Chem. Soc. 107 (1985) 1431
2. Garces F.O., King K.A., and Watts R.J. Inorg. Chem. 27 (1988) 3464
3. Dedeian K., Djurovich P.I., Garces F.O., Carlson G., and Watts R.J. Inorg. Chem. 30 (1991) 1685
4. Dexter D.L. J. Chem. Phys. 21 (2010) 15
5. Förster T. Discuss. Faraday Soc. 27 (1959) 11
6. Baldo M.A., Thompson M.E., and Forrest S.R. Nature 403 (2000) 750
7. Adachi C., Baldo M.A., Thompson M.E., and Forrest S.R. J. Appl. Phys. 90 (2001) 5048
8. O'Brien D.F., Baldo M.A., Thompson M.E., and Forrest S.R. Appl. Phys. Lett. 74 (1999) 442
9. Adamovich V.I., Cordero S.R., Djurovich P.I., Tamayo A., Thompson M.E., D'Andrade B.W., and Forrest S.R. Org. Electron. 4 (2003) 77
10. Adamovich V., Brooks J., Tamayo A., Alexander A.M., Djurovich P.I., D'Andrade B.W., Adachi C., Forrest S.R., and Thompson M.E. New J. Chem. 26 (2002) 1171
11. Choi G.C., Lee J.E., Park N.G., and Kim Y.S. Mol. Cryst. Liq. Cryst. 424 (2004) 173
12. Park N.G., Choi G.C., Lee J.E., and Kim Y.S. Curr. Appl. Phys. 5 (2005) 79
13. Nam E.J., Kim J.H., Kim B.O., Kim S.M., Park N.G., Kim Y.S., Kim Y.K., and Ha Y. Bull. Chem. Soc. Jpn. 77 (2004) 751
14. Polson M., Ravaglia M., Fracasso S., Garavelli M., and Scandola F. Inorg. Chem. 44 (2005) 1282
15. Tamayo A.B., Garon S., Sajoto T., Djurovich P.I., Tsyba I.M., Bau R., and Thompson M.E. Inorg. Chem. 44 (2005) 8723
16. You Y.M., and Park S.Y. J. Am. Chem. Soc. 127 (2005) 12438
17. Lo S.C., Shipley C.P., Bera R.N., Harding R.E., Cowley A.R., Burn P.L., and Samuel I.D.W. Chem. Mater. 18 (2006) 5119
18. Zhao Q., Liu S.J., Shi M., Wang C.M., Yu M.X., Li L., Li F.Y., Yi T., and Huang C.H. Inorg. Chem. 45 (2006) 6152
19. Vlcek A., and Zalis S. Coord. Chem. Rev. 251 (2007) 258
20. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
21. Becke A.D. J. Chem. Phys. 98 (1993) 5648
22. Walters V.A., Hadad C.M., Thiel Y., Colson S.D., Wiberg K.B., Johnson P.M., and Foresman J.B. J. Am. Chem. Soc. 113 (1991) 4782
23. Foresman B., Headgordon M., Pople J.A., and Frisch M.J. J. Phys. Chem. 96 (1992) 135
24. Stanton J.F., Gauss J., Ishikawa N., and Headgordon M. J. Chem. Phys. 103 (1995) 4160
25. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
26. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
27. Casida M.E., Jamorski C., Casida K.C., and Salahub D.R. J. Chem. Phys. 108 (1998) 4439
28. Stratmann R.E., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 109 (1998) 8218
29. Matsuzawa N.N., Ishitani A., Dixon D.A., and Uda T. J. Phys. Chem. A 105 (2001) 4953
30. Barone V., Cossi M., and Tomasi J. J. Chem. Phys. 107 (1997) 3210
31. Cossi M., Scalmani G., Rega N., and Barone V. J. Chem. Phys. 117 (2002) 43
32. Monat J.E., Rodriguez J.H., and McCusker J.K. J. Phys. Chem. A 106 (2002) 7399
33. Zhou X., Zhang H.X., Pan Q.J., Xia B.H., and Tang A.C. J. Phys. Chem. A 109 (2005) 8809
34. Liu T., Xia B.H., Zhou X., Zhang H.X., Pan Q.J., and Gao J.S. Organometallics 26 (2007) 143
35. Liu T., Zhang H.X., and Xia B.H. J. Phys. Chem. A 111 (2007) 8724
36. 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 C02, Gaussian Inc., Pittsburgh, PA, 2003.
37. Tamayo A.B., Alleyne B.D., Djurovich P.I., Lamansky S., Tsyba I., Ho N.N., Bau R., and Thompson M.E. J. Am. Chem. Soc. 125 (2003) 7377
38. Douglas B., McDaniel D., and Alexander J. Concepts and Models in Inorganic Chemistry. 3rd ed. (1994), John Wiley & Sons Inc., New York
39. Malagoli M., and Bredas J.L. Chem. Phys. Lett. 327 (2000) 13