A theoretical investigation of the ground and excited states of selected Ru and Os polypyridyl molecular dyes

Journal of Physical Chemistry A

Volumn 106, Issue 46, 2002, Pages 11354-11360

  Guillemoles, Jean François ^a   Barone, Vincenzo ^b   Joubert, Laurent ^a   Adamo, Carlo ^a  

^a CNRS   (France)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; GROUND STATE; MOLECULAR DYNAMICS; OSMIUM; PROBABILITY DENSITY FUNCTION; RUTHENIUM;

MOLECULAR DYES;

DYES;

EID: 0037153257     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021517v     Document Type: Article

References (56)

1. Hagfetdt, A.; Gratzel, M. Acc. Chem. Res. 2000, 33, 269. Graetzel, M.; Reagan, B.O. Nature 1991, 353, 737.
2. Hagfetdt, A.; Gratzel, M. Acc. Chem. Res. 2000, 33, 269. Graetzel, M.; Reagan, B.O. Nature 1991, 353, 737.
3. Rudmann, H.; Shimada, S.; Rubner, M.F. J. Am. Chem. Soc. 2002, 124, 4918.
4. Gao, F.G.; Bard, A.J. J. Am. Chem. Soc. 2000, 122, 7426.
5. Balzani, V.; Juris, A. Coord. Chem. Rev. 2001, 211, 97.
6. Nazeeruddin, Md. K.; Pechy, P.; Renouard, T.; Zakeeruddin, S.M.; Humphry-Baker, R.; Comte, P.; Liska, P.; Cevey, L.; Costa, E.; Shklover, V.; Spiccia, L.; Deacon, G.B.; Bignozzi, C.A.; Gratzel, M. J. Am. Chem. Soc. 2001, 123, 1613.
7. Cahen, D.; Grätzel, Guillemoles, J.F.; Hodes, G. In Electrochemistry of nanomaterials; Hodes, G., Ed.; Wiley-VCH: Weinheim, Germany, 2001.
8. Tachibana, Y.; Moser, J.E.; Grätzel, M.; Klug, D.R.; Durrant, J.R. J. Phys. Chem. 1996, 100, 20056.
9. Treadway, J.A.; Moss, J.A.; Meyer, T. J. Inorg. Chem. 1999, 38, 4386.
10. Ellingson, R.J.; Asbury, J.B.; Ferrere, S.; Ghosh, H.N.; Sprague, J.R.; Lian, T.; Nozik, A.J. J. Phys. Chem. B 1998, 102, 6455.
11. Kuciauskas, D.; Freund, M.S.; Gray, H.B.; Winkler, J.R.; Lewis, N.R. J. Phys. Chem. B 2001, 105, 392.
12. Zheng, K.; Wang, J.; Shen, Y.; Kuang, D.; Yun, F. J. Phys. Chem. A 2001, 105, 7248.
13. Damrauer, N.H.; Weldon, B.T.; MCCusker, J.K. J. Phys. Chem. A 1998, 102, 3382.
14. Wolfbauer, G.; Bond, A.M.; Deacon, G.B.; MacFarlane, D.R.; Spiccia L. J. Am. Chem. Soc. 2000, 122, 130-142.
15. Rensmo, H.; Lunell, S.; Siegbahn, H. J. Photochem. Photobiol. A 1998, 114, 117.
16. Shinozaki, K.; Takahashi, N. Inorg. Chem. 1996, 35, 3917.
17. Albano, G.; Belser, P.; Daul, C. Inorg. Chem. 2001, 40, 1408.
18. Nazeeruddin, Md.K.; Zakeeruddin, S.M.; Humphry-Baker, R.; Gorelsky, S.I.; Lever, A.B.P.; Gratzel, M. Coord. Chem. Rev. 2000, 208, 213.
19. Koch, W.; Holthausen, M.C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, Germany, 2000.
20. Adamo, C.; di Matteo, A.; Barone, V. Adv. Quantum Chem. 1999, 36, 4.
21. Runge, E.; Gross, E.K.U. Phys. Rev. Lett. 1996, 76 1212.
22. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
23. Casida, M.K.; Jamorski, C.; Casida, K.C.; Salahub, D.R.J. Chem. Phys. 1998, 108, 4439.
24. Stratmann, R.E.; Scuseria, G.E.; Frisch, M.J. Chem. Phys. 1998, 109, 8128.
25. Tozer, D.J.; Handy, N.C. J. Chem. Phys. 1998, 109, 10180.
26. Matsuzawa, N.N.; Ishitani, A.; Dixon, D.A.; Uda, T. J. Phys. Chem. A 2001, 105, 4953.
27. Boulet, P.; Chermette, H.; Daul, C.; Gilardoni, F.; Rogemond, F.; Weber, J.; Zuber, G. J. Phys. Chem. A 2001, 105, 885.
28. Cavillot, V.; Champagne, B. Chem. Phys. Lett. 2002, 354, 449.
29. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865; ibid 1997, 78, 1396.
30. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865; ibid 1997, 78, 1396.
31. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
32. Adamo, C.; Barone, V.; Scuseria, G.E. J. Chem. Phys. 1999, 111, 2889.
33. Adamo, C.; Barone, V. Chem. Phys. Lett. 2000, 330, 152.
34. Adamo, C.; Barone, V. Theor. Chem. Acc. 2000, 105, 169.
35. Barone, V.; Fabrizi de Biani, F.; Ruiz, E.; Sieklucka, B. J. Am. Chem. Soc. 2001, 123, 10742.
36. Gerfin, T.; Gratzel, M.; Walder, L. Prog. Inorg. Chem. 1997, 44, 345.
37. Nazeeruddin, M.K.; Kay, A.; Rodicio, I.; Humphry-Baker, R.; Muller, E.; Liska, P., Vlachopoulos, N. Gratzel, M. J. Am. Chem. Soc. 1993, 115, 6382.
38. Sauvé, S.; Cass, M.E.; Cola, G.; Doig, S.J.; Lauermann, I.; Pomykal, K.E.; Lewis, N.S. J. Phys. Chem. B 2000, 104, 6821.
39. Shklover, V., Nazeeruddin, M.K.; Zakeeruddin, S.M.; Barbé, C.; Kay, A.; Haibach, T.; Steurer, W.; Hermann, R.; Nissen, H.U.; Grätzel, M. Chem. Mater. 1997, 9, 430.
40. Shklover, V., Ovchinnikov, Y.E.; Braginsky, L.S.; Zakeeruddin, S.M.; Grätzel, M. Chem. Mater. 1998, 10, 2533.
41. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N., Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo C.; Clifford, S.; Ochterschi, J.; Cui, Q.; Gill, P.M.W.; Johnson, B.G.; Robb, M.A.; Cheeseman, J.R.; Keith, T.; Petersson, Morokuma, K.; Malick, D.K.; Rabuck, A.D.; G.A.; Montgomery, J.A.; Raghavachari, K.; Al-Laham, M.A.; Zakrewski, V.G.; Ortiz, J.V.; Foresman, J.B.; Cioslowski, J.; Stefanov, B.B.; Nanayakkara, A.; Liu, J.; Liashenklo, A.; Piskorz, P.; Komaromi, I.; Challacombe, M.; Peng, C.Y.; Ayala, P.Y.; Chen, W.; Wong, M.W.; Andres, J.L.; Replogle, E.S.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Binkley, J.S.; DeFrees, D.J.; Baker, J.; Stewart, J.P.; Head-Gordon, M.; Gonzalez, C.; Pople. J.A. Gaussian 99, Revision B.5; Gaussian, Inc.: Pittsburgh, PA, 1998.
42. Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 272, 242.
43. Frisch, Æ.; Frisch, M.J. Gaussian 98 User's Reference; Gaussian, Inc.: Pittsburgh, PA, 1998 (see also references therein).
44. Couty, M.; Hall, M.B. J. Comput. Chem. 1996, 17, 1359.
45. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
46. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
47. Barone V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995.
48. Cossi, M.; Barone, V. J. Chem. Phys. 2001, 115, 4708.
49. Bader, R.F.W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
50. Noury, S.; Krokidis, X.; Fuser, F.; Silvi, B. Comput. Chem. 1999, 23, 597.
51. Kallioinen, J.; Benko, G.; Sundström, V.; Korppi-Tommola, J.E.I.; Yartsev, A.P. J. Phys. Chem. B 2002, 106, 4396.
52. Cheng, J.K.; Cheung, K.K.; Che, C.N. Chem. Commun. 1997, 6, 623.
53. Kohle, O.; Ruile, S.; Grätzel, M. Inorg. Chem. 1996, 35, 4779.
54. Dewar, M.J.S. Bull. Soc. Chim. Fr. 1951, 18, C71.
55. Chatt, J.; Duncanson, L.A. J. Chem. Soc. 1953, 2939.
56. Wiberg, K.B., Stratmann, R.E., Frisch, M.J. Chem. Phys. Lett. 1998, 297, 60.