Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis

Journal of Physical Chemistry A

Volumn 116, Issue 46, 2012, Pages 11319-11329

  Heydová, Radka ^a,b   Gindensperger, Etienne ^c   Romano, Roberta ^d   Sýkora, Jan ^a   Vlček, Antonín ^a,d   Záliš, Stanislav ^a   Daniel, Chantal ^c  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b CHARLES UNIVERSITY   (Czech Republic)

^c UNIVERSITÉ DE STRASBOURG   (France)

^d QUEEN MARY UNIVERSITY OF LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BIPYRIDINES; COMPLETE ACTIVE SPACE; COMPUTATIONAL RESULTS; DECAY PARAMETERS; DIFFERENT SOLVENTS; ELECTRONIC ABSORPTION SPECTRA; MIXED STATE; MULTI-STATE; PHOTOPHYSICS; SECOND ORDER PERTURBATION THEORY; SPECTRAL TRANSITIONS; SPIN ORBITS; TEMPERATURE DEPENDENCE; THERMAL POPULATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UV-VIS ABSORPTION SPECTRA;

CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC WAVE ABSORPTION; LIGHT EMISSION; PHOSPHORESCENCE; RHENIUM; ULTRAVIOLET SPECTROSCOPY;

RHENIUM COMPOUNDS;

2,2' BIPYRIDINE; CARBON MONOXIDE; DRUG DERIVATIVE; ORGANOMETALLIC COMPOUND; RHENIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; PHOTOCHEMISTRY; QUANTUM THEORY; TIME; ULTRAVIOLET SPECTROPHOTOMETRY;

2,2'-DIPYRIDYL; CARBON MONOXIDE; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; PHOTOCHEMICAL PROCESSES; QUANTUM THEORY; RHENIUM; SPECTROPHOTOMETRY, ULTRAVIOLET; TIME FACTORS;

EID: 84870015815     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp305461z     Document Type: Article

References (52)

1. Cannizzo, A.; van Mourik, F.; Gawelda, W.; Zgrablic, G.; Bressler, C.; Chergui, M. Angew. Chem., Int. Ed. 2006, 45, 3174-3176
2. Gawelda, W.; Cannizzo, A.; Pham, V. -T.; van Mourik, F.; Bressler, C.; Chergui, M. J. Am. Chem. Soc. 2007, 129, 8199-8206
3. McFarland, S. A.; Lee, F. S.; Cheng, K. A. W. Y.; Cozens, F. L.; Schepp, N. P. J. Am. Chem. Soc. 2005, 127, 7065-7070
4. Burdzinski, G. T.; Rammauth, R.; Chrisholm, M. H.; Gustafson, T. L. J. Am. Chem. Soc. 2006, 128, 6776-6777
5. Bhasikuttan, A. C.; Suzuki, M.; Nakashima, S.; Okada, T. J. Am. Chem. Soc. 2002, 124, 898
6. Bhasikuttan, A. C.; Okada, T. J. Phys. Chem. B 2004, 108, 12629
7. Iwakura, I.; Kobayashi, T.; Yabushita, A. Inorg. Chem. 2009, 48, 3523
8. Schrauben, J. N.; Dillman, K. L.; Beck, W. F.; McCusker, J. K. Chem. Sci. 2010, 1, 405-410
9. Chergui, M. Dalton Trans. 2012, in press.
10. Juban, E. A.; McCusker, J. K. J. Am. Chem. Soc. 2005, 127, 6857-6865
11. Bräm, O.; Messina, F.; El-Zohry, A. M.; Cannizzo, A.; Chergui, M. Chem. Phys. 2012, 393, 51-57
12. Herdley, G. J.; Ruseckas, A.; Samuel, I. D. W. J. Phys. Chem. A 2009, 113, 2-4
13. Cannizzo, A.; Blanco-Rodríguez, A. M.; El Nahhas, A.; Sebera, J.; Zális, S.; Vlček, A., Jr.; Chergui, M. J. Am. Chem. Soc. 2008, 130, 8967-8974
14. Bressler, C.; Milne, C.; Pham, V.-T.; El Nahhas, A.; van der Veen, R. M.; Gawelda, W.; Johnson, S.; Beaud, P.; Grolimund, D.; Kaiser, M.; Borca, C. N.; Ingold, G.; Abela, R.; Chergui, M. Science 2009, 323, 489-492
15. Daniel, C.; Heitz, M. C.; Manz, J.; Ribbing, C. J. Chem. Phys. 1995, 102 (2) 905-912
16. Heitz, M. C.; Ribbing, C.; Daniel, C. J. Chem. Phys. 1997, 106, 1421-1428
17. Guillaumont, D.; Daniel, C. J. Am. Chem. Soc. 1999, 121, 11733-11743
18. Bruand-Cote, I.; Daniel, C. Chem.-Eur. J. 2002, 8, 1361-1371
19. Baková, R.; Chergui, M.; Daniel, C.; Vlček, A., Jr.; Záliš, S. Coord. Chem. Rev. 2011, 255, 975-989
20. Yersin, H. Topics in Current Chemistry. Transition Metal and Rare Earth Compounds; Springer: 2004; Vol. 241, p 1.
21. Yersin, H.; Finkenzeller, W. J. In Highly Efficient OLEDs with Phosphorescent Materials; Yersin, H., Ed.; Wiley-VCH: Weinheim, Germany, 2008; p 1.
22. Yersin, H.; Rausch, A. F.; Czerwieniec, R.; Hofbeck, T.; Fischer, T. Coord. Chem. Rev. 2011, 255, 2622-2652
23. Vallet, V.; Strich, A.; Daniel, C. Chem. Phys. 2005, 311, 13-18
24. Brahim, H.; Daniel, C.; Rahmouni, A. Int. J. Quantum Chem. 2012, 112, 2085-2097
25. Nozaki, K. J. Chin. Chem. Soc. 2006, 53, 101
26. Matsushita, T.; Asada, T.; Koseki, S. J. Phys. Chem. A 2006, 110, 13295
27. Jansson, E.; Minaev, B.; Schrader, S.; Ågren, H. Chem. Phys. 2007, 333, 157-167
28. Minaev, B.; Minaeva, V.; Ågren, H. J. Phys. Chem. A 2009, 113, 726-735
29. El Nahhas, A.; Cannizzo, A.; van Mourik, F.; Blanco-Rodríguez, A. M.; Záliš, S.; Vlček, A., Jr.; Chergui, M. J. Phys. Chem. A 2010, 114, 6361-6369
30. El Nahhas, A.; Consani, C.; Blanco-Rodríguez, A. M.; Lancaster, K. M.; Braem, O.; Cannizzo, A.; Towrie, M.; Clark, I. P.; Záliš, S.; Chergui, M.; Vlček, A., Jr. Inorg. Chem. 2011, 50, 2932-2943
31. Worl, L. A.; Duesing, R.; Chen, P.; Della Ciana, L.; Meyer, T. J. J. Chem. Soc., Dalton Trans. 1991, 849-858
32. Frisch, M. J.; Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
33. Te Velde, G.; Bickelhaupt, F. M.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967
34. ADF2010.02, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
35. Andersson, K.; MOLCAS 7.6.
36. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2005, 109, 6575-6579
37. Malmqvist, P.-Å.; Roos, B. O.; Schimmelpfennig, B. Chem. Phys. Lett. 2002, 357, 230-240
38. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
40. van Lenthe, E.; Ehlers, A.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943-8953
41. Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799-805
42. Wang, F.; Ziegler, T. J.; van Lenthe, E.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103
43. Wang, F.; Ziegler, T. J. Chem. Phys. 2005, 123, 154102
44. Hino, J. K.; Della Ciana, L.; Dressick, W. J.; Sullivan, B. P. Inorg. Chem. 1992, 31, 1072
45. Rossenaar, B. D.; Stufkens, D. J.; Vlček, A., Jr. Inorg. Chem. 1996, 35, 2902
46. Vlček, A., Jr.; Záliš, S. J. Phys. Chem. A 2005, 109, 2991
47. Kumar, A.; Sun, S.-S.; Lees, A. J. Top. Organomet. Chem. 2010, 29, 1
48. Vlček, A., Jr. Top. Organomet. Chem. 2010, 29, 73
49. Lo, K. K.-W. Top. Organomet. Chem. 2010, 29, 115
50. Striplin, D. R.; Crosby, G. A. Chem. Phys. Lett. 1994, 221, 426
51. Striplin, D. R.; Crosby, G. A. Coord. Chem. Rev. 2001, 211, 163
52. Hager, G. D.; Crosby, G. A. J. Am. Chem. Soc. 1975, 97, 7031