Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes

Journal of Physical Chemistry A

Volumn 115, Issue 42, 2011, Pages 11861-11865

  Kadari, Amel ^a,b   Moncomble, Aurélien ^c   Ciofini, Ilaria ^c   Brahimi, Méziane ^a   Adamo, Carlo ^c  

^a UNIVERSITY OF SCIENCES AND TECHNOLOGY HOUARI BOUMEDIENE   (Algeria)

^b UNIVERSITÉ MOULOUD MAMMERI   (Algeria)

^c PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTRONIC STRUCTURE; EMISSION SPECTROSCOPY; GROUND STATE; ORGANIC LIGHT EMITTING DIODES (OLED); PHOSPHORESCENCE;

ABSORPTION AND EMISSION SPECTRA; ABSORPTION AND EMISSIONS; COMPUTATIONAL PROTOCOLS; EXPERIMENTAL VALUES; IN-SILICO SCREENING; ORGANIC LIGHT EMITTING DIODES(OLEDS); PHOSPHORESCENT MATERIAL; PHOTOPHYSICAL PROPERTIES;

IRIDIUM COMPOUNDS;

EID: 80054950402     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207008v     Document Type: Article

References (51)

1. Lowry, M. S.; Bernhard, S. Chem. Eur. J. 2006, 12, 7970-7977
2. Chou, P. T.; Chi, Y. Chem. Eur. J. 2007, 13, 380-395
3. Evans, R. C.; Douglas, P.; Winscom, C. J. Coord. Chem. Rev. 2006, 250, 2093-2126
4. Holder, E.; Langeveld, B. M. W.; Schubert, U. S. Adv. Mater. 2005, 17, 1109-1121
5. Sun, Y. R.; Giebink, N. C.; Kanno, H.; Ma, B. W.; Thompson, M. E.; Forrest, S. R. Nature 2006, 440, 908-912
6. Baldo, M. A.; Thompson, M. E.; Forrest, S. R. Nature 2000, 403, 750-753
7. You, Y.; Park, S. Y. Dalton Trans. 2009, 1267-1282
8. Lo, K. K. W.; Louie, M. W.; Zhang, K. Y. Coord. Chem. Rev. 2010, 254, 2603-2622
9. Natrajan, L. S.; Toulmin, A.; Chew, A.; Magennis, S. W. Dalton Trans. 2010, 39, 10837-10846
10. Zhao, Q.; Yu, M. X.; Shi, L. X.; Liu, S. J.; Li, C. Y.; Shi, M.; Zhou, Z. G.; Huang, C. H.; Li, F. Y. Organometallics 2010, 29, 1085-1091
11. Jiang, W. L.; Gao, Y.; Sun, Y.; Ding, F.; Xu, Y.; Bian, Z. Q.; Li, F. Y.; Bian, J.; Huang, C. H. Inorg. Chem. 2010, 49, 3252-3260
12. Murphy, L.; Congreve, A.; Palsson, L. O.; Williams, J. A. G. Chem. Commun 2010, 46, 8743-8745
13. Yu, M. X.; Zhao, Q.; Shi, L. X.; Li, F. Y.; Zhou, Z. G.; Yang, H.; Yia, T.; Huang, C. H. Chem. Commun. 2008, 2115-2117
14. Lo, K. K. W.; Zhang, K. Y.; Leung, S. K.; Tang, M. C. Angew. Chem., Int. Ed. 2008, 47, 2213-2216
15. Flamigni, L.; Barbieri, A.; Sabatini, C.; Ventura, B.; Barigelletti, F. Top. Curr. Chem. 2007, 281, 143-203
16. Endo, A.; Suzuki, K.; Yoshihara, T.; Tobita, S.; Yahiro, M.; Adachi, C. Chem. Phys. Lett. 2008, 460, 155-157
17. Coppo, P.; Plummer, E. A.; De Cola, L. Chem. Commun. 2004, 1774-1775
18. Tamayo, A. B.; Alleyne, B. D.; Djurovich, P. I.; Lamansky, S.; Tsyba, I.; Ho, N. N.; Bau, R.; Thompson, M. E. J. Am. Chem. Soc. 2003, 125, 7377-7387
19. Li, X.; Minaev, B.; Agren, H.; Tian, H. Eur. J. Inorg. Chem. 2011, 16, 2517-2524
20. Li, X. N.; Wu, Z. J.; Li, X. Y.; Zhang, H. J.; Liu, X. J. J. Comput. Chem. 2011, 32, 1033-1042
21. Ladouceur, S.; Fortin, D.; Zysman-Colman, E. Inorg. Chem. 2010, 49, 5625-5641
22. Shi, L. L.; Geng, Y.; Gao, H. Z.; Su, Z. M.; Wu, Z. J. Dalton Trans. 2010, 39, 7733-7740
23. Minaev, B.; Minaeva, V.; Agren, H. J. Phys. Chem. A 2009, 113, 726-735
24. Minaev, B.; Agren, H.; De Angelis, F. Chem. Phys. 2009, 358, 245-257
25. Gu, X.; Fei, T.; Zhang, H. Y.; Xu, H.; Yang, B.; Ma, Y. G.; Liu, X. D. Eur. J. Inorg. Chem. 2009, 2407-2414
26. Gu, X.; Fei, T.; Zhang, H. Y.; Xu, H.; Yang, B.; Ma, Y. G.; Liu, X. D. J. Phys. Chem. A 2008, 112, 8387-8393
27. De Angelis, F.; Fantacci, S.; Evans, N.; Klein, C.; Zakeeruddin, S. M.; Moser, J. E.; Kalyanasundaram, K.; Bolink, H. J.; Grätzel, M.; Nazeeruddin, M. K. Inorg. Chem. 2007, 46, 5989-6001
28. Jansson, E.; Minaev, B.; Schrader, S.; Agren, H. Chem. Phys. 2007, 333, 157-167
29. Liu, T.; Zhang, H. X.; Shu, X.; Xia, B. H. Dalton Trans. 2007, 1922-1928
30. Liu, T.; Zhang, H. X.; Xia, B. H. J. Phys. Chem. A 2007, 111, 8724-8730
31. Avilov, I.; Minoofar, P.; Cornil, J.; De Cola, L. J. Am. Chem. Soc. 2007, 129, 8247-8258
32. You, Y. M.; Park, S. Y. J. Am. Chem. Soc. 2005, 127, 12438-12439
33. Hay, P. J. J. Phys. Chem. A 2002, 106, 1634-1641
34. Ge, G.; He, J.; Guo, H.; Wang, F.; Zou, D. J. Organomet. Chem. 2009, 694, 3050-3057
35. Jacquemin, D.; Perpete, E. A.; Ciofini, I.; Adamo, C. Acc. Chem. Res. 2009, 42, 326-334
36. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007-4016
37. Le Bahers, T.; Adamo, C.; Ciofini, I. J. Chem. Theory Comput. 2011, 7, 2498-2506
38. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. J. Chem. Phys. 2008, 128, 044118
39. Frisch, M. J.; Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
41. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6169
42. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310
43. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261
44. Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 1999, 111, 2889-2899
45. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3093
46. Scalmani, G.; Frisch, M. J. J. Chem. Phys. 2010, 132, 114110
47. Andreiadis, E. S.; Imbert, D.; Pécaut, J.; Calborean, A.; Ciofini, I.; Adamo, C.; Demadrille, R.; Mazzanti, M. Inorg. Chem. 2011, 50, 8197-8206
48. Ciofini, I.; Daul, C. A.; Adamo, C. J. Phys. Chem. A 2003, 107, 11182-11190
49. De Angelis, F.; Belpassi, L.; Fantacci, S. THEOCHEM 2009, 914, 74-86
50. Yang, C. H.; Fang, K. H.; Su, W. L.; Wang, S. P.; Su, S. K.; Sun, I. W. J. Organomet. Chem. 2006, 691, 2767-2773
51. Cioslowski, J. J. Am. Chem. Soc. 1989, 111, 8333-8336