Spin-orbit coupling in phosphorescent iridium(III) complexes

ChemPhysChem

Volumn 12, Issue 13, 2011, Pages 2429-2438

  Smith, Arthur R G ^a   Burn, Paul L ^a   Powell, Ben J ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

density functional calculations; organic light emitting diodes; phosphorescence; relativity; spin orbit coupling

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DICHROISM; EXCITED STATES; ORGANIC LIGHT EMITTING DIODES (OLED); PHOSPHORESCENCE; RELATIVITY;

LOW-ENERGY EXCITATIONS; MAGNETIC CIRCULAR DICHROISMS; METAL-TO-LIGAND CHARGE TRANSFER STATE; SCALAR RELATIVISTIC CORRECTIONS; SINGLET AND TRIPLET STATE; SPIN-ORBIT COUPLINGS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; ZEROTH-ORDER REGULAR APPROXIMATIONS;

IRIDIUM COMPOUNDS;

EID: 80052444491     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100397     Document Type: Article

References (63)

1. M. Baldo, D. O'Brien, Y. You, A. Shoustikov, S. Sibley, M. Thompson, S. Forrest, Nature 1998, 395, 151-154.
2. A. C. Jacko, B. J. Powell, R. H. McKenzie, J. Chem. Phys. 2010, 133, 124314.
3. Y. You, S. Y. Park, Dalton Trans. 2009, 1267-1282.
4. S. C. Lo, C. P. Shipley, R. N. Bera, R. E. Harding, A. R. Cowley, P. L. Burn, I. D. W. Samuel, Chem. Mater. 2006, 18, 5119-5129.
5. S. Haneder, E. D. Como, J. Feldmann, J. M. Lupton, C. Lennartz, P. Erk, E. Fuchs, O. Molt, I. Münster, C. Schildknecht, G. Wagenblast, Adv. Mater. 2008, 20, 3325-3330.
6. C.-F. Chang, Y.-M. Cheng, Y. Chi, Y.-C. Chiu, C.-C. Lin, G.-H. Lee, P.-T. Chou, C.-C. Chen, C.-H. Chang, C.-C. Wu, Angew. Chem. 2008, 120, 4618-4621
7. Angew. Chem. Int. Ed. 2008, 47, 4542-4545.
8. M. A. Baldo, S. Lamansky, P. E. Burrows, M. E. Thompson, S. R. Forrest, Appl. Phys. Lett. 1999, 75, 4-6.
9. M. van Veenendaal, J. Chang, A. J. Fedro, Phys. Rev. Lett. 2010, 104, 067401.
10. T. Matsushita, T. Asada, S. Koseki, J. Phys. Chem. C 2007, 111, 6897-6903.
11. E. Jansson, B. Minaev, S. Schrader, H. Agren, Chem. Phys. 2007, 333, 157-167.
12. S. Koseki, M. S. Gordon, M. W. Schmidt, N. Matsunaga, J. Phys. Chem. 1995, 99, 12764-12772.
13. S. Koseki, M. W. Schmidt, M. S. Gordon, J. Phys. Chem. A 1998, 102, 10430-10435.
14. B. Minaev, H. Agren, F. De Angelis, Chem. Phys. 2009, 358, 245-257.
15. F. De Angelis, S. Fantacci, N. Evans, C. Klein, S. M. Zakeeruddin, J. E. Moser, K. Kalyanasundaram, H. J. Bolink, M. Gratzel, M. K. Nazeeruddin, Inorg. Chem. 2007, 46, 5989-6001.
16. F. De Angelis, L. Belpassi, S. Fantacci, J. Mol. Struct. THEOCHEM 2009, 914, 74-86.
17. K. Nozaki, J. Chin. Chem. Soc. 2006, 53, 101-112.
18. K. Nozaki, K. Takamori, Y. Nakatsugawa, T. Ohno, Inorg. Chem. 2006, 45, 6161-6178.
19. A. R. G. Smith, M. J. Riley, S.-C. Lo, P. L. Burn, I. R. Gentle, B. J. Powell, Phys. Rev. B 2011, 83, 041105 (R).
20. W. T. Yang, A. J. Cohen, P. Mori-Sanchez, Science 2008, 321, 792-794.
21. A. Dreuw, J. L. Weisman, M. Head-Gordon, J. Chem. Phys. 2003, 119, 2943-2946.
22. J. A. Vlček, S. Zális, Coord. Chem. Rev. 2007, 251, 258-287.
23. K. G. Dyall, K. Fægri, Introduction to Relativistic Quantum Chemistry, Oxford University Press, New York, 2007.
24. R. Dreizler, Relativistic Density Functional Theory, Springer, Berlin, 2003.
25. W. Greiner, Relativistic Quantum Mechanics: Wave Equations, Springer, Berlin, 1994.
26. P. Strange, Relativistic Quantum Mechanics, Cambridge University Press, Cambridge, 1998.
27. C. Chang, M. Pelissier, P. Durand, Phys. Scr. 1986, 34, 394-404.
28. A. H. MacDonald, S. H. Vosko, J. Phys. C 1979, 12, 2977-2990.
29. A. K. Rajagopal, J. Phys. C 1978, 11, L943.
30. A. K. Rajagopal, J. Callaway, Phys. Rev. B 1973, 7, 1912-1919.
31. F. Wang, T. Ziegler, J. Chem. Phys. 2005, 123, 154102-154112.
32. P. J. Hay, J. Phys. Chem. A 2002, 106, 1634-1641.
33. R. J. F. Berger, H. G. Stammler, B. Neumann, N. W. Mitzel, Eur. J. Inorg. Chem. 2010, 1613-1617.
34. A. C. Jacko, R. H. McKenzie, B. J. Powell, J. Mater. Chem. 2010, 20, 10301-10307.
35. A. C. Jacko, B. J. Powell, Chem. Phys. Lett. 2011, 508, 22-28.
36. T. Hofbeck, H. Yersin, Inorg. Chem. 2010, 49, 9290-9299.
37. R. S. Knox, Photochem. Photobiol. 2003, 77, 492-496.
38. J. J. Riesz, J. B. Gilmore, R. H. McKenzie, B. J. Powell, M. R. Pederson, P. Meredith, Phys. Rev. E 2007, 76, 021915.
39. J. P. Desclaux, Y.-K. Kim, J. Phys. B 1975, 8, 1177-1182.
40. S. J. Rose, I. P. Grant, N. C. Pyper, J. Phys. B 1978, 11, 1171-1176.
41. T. Tsuboi, M. Tanigawa, Thin Solid Films 2003, 438-439, 301-307.
42. P. E. Schwenn, P. L. Burn, B. J. Powell, Org. Electron. 2011, 12, 394-403.
43. J. B. Foresman, M. Head-Gordon, J. A. Pople, M. J. Frisch, J. Phys. Chem. A 1992, 96, 135-149.
44. K. Dedeian, J. Shi, E. Forsythe, D. C. Morton, P. Y. Zavalij, Inorg. Chem. 2007, 46, 1603-1611.
45. S. Fantacci, F. De Angelis, A. Selloni, J. Am. Chem. Soc. 2003, 125, 4381-4387.
46. F. Cecchet, A. M. Gioacchini, M. Marcaccio, F. Paolucci, S. Roffia, M. Alebbi, C. A. Bignozzi, J. Phys. Chem. B 2002, 106, 3926-3932.
47. P. Péchy, T. Renouard, S. M. Zakeeruddin, R. Humphry-Baker, P. Comte, P. Liska, L. Cevey, E. Costa, V. Shklover, L. Spiccia, G. B. Deacon, C. A. Bignozzi, M. Grätzel, J. Am. Chem. Soc. 2001, 123, 1613-1624.
48. C. C. Pye, T. Ziegler, Theor. Chem. Acc. 1999, 101, 396-408.
49. DALTON, a molecular electronic structure program, Release 2.0, http://daltonprogram.org/, 2005.
50. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. John, A. Montgomery, J. Comput. Chem. 1993, 14, 1347-1363.
51. "Advances in Electronic Structure Theory: GAMESS a decade later":, M. S. Gordon, M. W. Schmidt, in Theory and Applications of Computational Chemistry: the first forty years (Eds.:, C. E. Dykstra, G.Frenking, K. S.Kim, G. E.Scuseria,), Elsevier, Amsterdam, 2005.
52. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
53. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623-11627.
54. P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299-310.
55. R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 1971, 54, 724-728.
56. W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257-2261.
57. C. Fonseca Guerra, J. G. Snijders, G. te Velde, E. J. Baerends, Theor. Chem. Acc. 1998, 99, 391-403.
58. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
59. ADF2009.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com/.
60. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597-4610.
61. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1994, 101, 9783-9792.
62. E. van Lenthe, J. G. Snijders, E. J. Baerends, J. Chem. Phys. 1996, 105, 6505-6516.
63. F. Neese, Coord. Chem. Rev. 2009, 253, 526-563.