A combined computational and experimental study of polynuclear Ru-TPPZ complexes: Insight into the electronic and optical properties of coordination polymers

Journal of the American Chemical Society

Volumn 126, Issue 31, 2004, Pages 9715-9723

  Fantacci, Simona ^a,b   De Angelis, Filippo ^a,b   Wang, Jingjing ^b   Bernhard, Stefan ^b   Selloni, Annabella ^b  

^a UNIVERSITY OF PERUGIA   (Italy)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; ENERGY ABSORPTION; OPTICAL PROPERTIES; PROBABILITY DENSITY FUNCTION; SPECTROSCOPY; SYNTHESIS (CHEMICAL);

ABSORPTION BANDS; ELECTRONIC STRUCTURES; PHOTOACTIVE POLYMERS; POLYNUCLEAR COMPLEXES;

POLYMERS;

POLYMER; RUTHENIUM;

ABSORPTION; ARTICLE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; GEOMETRY; MATHEMATICAL ANALYSIS; OPTICS; STRUCTURE ANALYSIS; SYNTHESIS; ULTRAVIOLET SPECTROSCOPY;

EID: 3543081108     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja048421u     Document Type: Article

References (57)

1. Tour, J. M. Acc. Chem. Res. 2000, 33, 791.
2. (a) Bunz, U. H. F. Chem. Rev. 2000, 100, 1605-1644.
3. (b) Davis, W. B.; Svec, W. A.; Ratner, M. A.; Wasielewski, M. R. Nature 1998, 396, 60-63.
4. Swager, T. M. Acc. Chem. Res. 1998, 31, 201-207.
5. Malliaras, G. G.; Scott, J. C. The Chemistry, Physics and Engineering of Organic Light-Emitting Diodes. In Semiconducting Polymers; Hadziioannou, G., van Hutten, P. F., Eds.; Wiley-VCH: New York, Weinheim, 2000.
6. (a) Cygan, M. T.; Dunbar, T. D.; Arnold, J. J.; Bumm, L. A.; Shedlock, N. F.; Burgin, T. P.; Jones, L., II; Allara, D. L.; Tour, J. M.; Weiss, P. S. J. Am. Chem. Soc. 1998, 120, 2721-2732.
7. (b) Bumm, L. A.; Arnold, J. J.; Cygan, M. T.; Dunbar, T. D.; Burgin, T. P.; Jones, L., II; Allara, D. L.; Tour, J. M.; Weiss, P. S. Science 1996, 271, 1705-1707.
8. (a) Bernhard, S.; Takada, K.; Diaz, D. J.; Abruña H. D.; Mürner, H. J. Am. Chem. Soc 2001, 123, 10265-10271.
9. (b) Díaz, D. J.; Bernhard, S.; Storrier, G. D.; Abruña, H. D. J. Phys. Chem. B 2001, 705, 8746-8754.
10. Barigelletti, F.; Flamigni, L. Chem. Soc. Rev. 2000, 29, 1.
11. Balzani, V.; Barigelletti, F.; Belser, P.; Bernhard, S.; DeCola, L.; Flamigni, L. J. Phys. Chem. 1996, 100, 16786-16788.
12. Balzani, V.; Juris, A.; Venturi, M.; Campagna, S.; Serroni, S. Chem. Rev. 1996, 96, 759-833.
13. (a) Velten, U.; Lahn, B.; Rehahn, M. Macromol. Chem. Phys. 1997, 198, 2789-2816.
14. (b) Velten, U.; Rehahn, M. Macromol. Chem. Phys. 1998, 199, 127-140.
15. (c) Velten, U.; Rehahn, M. Chem. Commun. 1996, 2639-2640.
16. (d) Ng, W. Y.; Chan, W. K. Adv. Mater. 1997, 9, 716.
17. (e) Yu, L.; Wang, Q. J. Am. Chem. Soc. 2000, 122, 11806-11811.
18. Tsuda, A.; Osuka, A. Science 2001, 295, 79-82.
19. Martin, R. E.; Diederich, F. Angew. Chem., Int. Ed. 1999, 38, 1351.
20. Casida, M. Time Dependent Density Functional Response Theory for Molecules. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Vol. 1, p 155.
21. Yamaguchi, Y. J. Chem. Phys. 2002, 117, 9688-9694.
22. (a) Nitzan, A.; Ratner, M. A. Science 2003, 300, 1384 and references therein,
23. (b) Kushmerick, J. G.; Holt, D. B.; Pollack, S. K.; Ratner, M. A.; Yang, J. C.; Schull, T. L.; Naciri, J.; Moore, M. H.; Shashidhar, R. J. Am. Chem. Soc. 2002, 124, 10654 and references therein.
24. Daul, C.; Baerends, E. J.; Vernooijs, P. Inorg. Chem. 1994, 33, 3538.
25. Monat, J. E.; Rodriguez, J. H.; McCusker, J. K. J. Phys. Chem. A 2002, 106, 7399-7406.
26. Zabri, H.; Gillaizeau, I.; Bignozzi, C. A.; Caramori, S.; Charlot, M.-F.; Cano-Boquera, J.; Odobel, F. Inorg. Chem. 2003, 42, 6655-6666.
27. Guillemoles, J.-F.; Barone, V.; Joubert, L.; Adamo, C. J. Phys. Chem. A 2002, 106, 11354-11360.
28. (a) Fantacci, S.; De Angelis, P.; Selloni, A. J. Am. Chem. Soc. 2003, 125, 4381-4387.
29. (b) De Angelis, F.; Fantacci, S.; Selloni, A. Chem. Phys. Lett. 2004, 389, 204.
30. (a) Cacelli, I.; Ferretti, A. J. Chem. Phys. 1998, 109, 8583-8590.
31. (b) Cacelli, I.; Ferretti, A. J. Phys. Chem. A 1999, 103, 4438-4445.
32. Cacelli, I.; Ferretti, A.; Toniolo, A. J. Phys. Chem A 2001, 105, 4480-4487.
33. Marcaccio, M.; Paolucci, F.; Paradisi, C.; Roffia, S.; Fontanesi, C.; Yellowlees, L. J.; Serroni, S.; Campagna, S.; Denti, G.; Balzani, V. J. Am. Chem. Soc. 1999, 121, 10081-10091.
34. Yutaka, T.; Mori, I.; Kurihara, M.; Mitzutani, J.; Kubo, K.; Furusho, S.; Mastumura, K.; Tamai, N.; Nishihara, H. Inorg. Chem. 2001, 40, 4986-4995.
35. Bencini, A.; Ciofini, I.; Daul, C. A.; Ferretti A. J. Am. Chem. Soc. 1999, 121, 11418-11424.
36. Arana, C. R.; Abruña, H. D. Inorg. Chem. 1993, 32, 194-203.
37. Goodwin, H. A.; Lions, F. J. Am. Chem. Soc. 1959, 8l, 6415-6422.
38. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
39. Giannozzi, P.; De Angelis, F.; Car, R. J. Chem. Phys. 2004, 120, 5903.
40. (a) Pasquarello, A.; Laasonen, K.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. Lett. 1992, 69, 1982.
41. (b) Pasquarello, A.; Laasonen, K.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10142.
42. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
43. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
44. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
45. (a) Barone, V.; Cossi, M. J. Phys Chem. A 1998, 102, 1995.
46. (b) Cossi, M. Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669.
47. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N. Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V. Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A. Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M. Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R. Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A. Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels A. D.; Strain, M. C.; Parkas, O.; Malick, D. K.; Rabuck, A. D. Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
48. Cossi, M.; Barone, V. J. Chem. Phys. 2001, 115, 4708.
49. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
50. Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; Vol. 3, pp 1-28.
51. (a) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
52. (b) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
53. (c) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
54. (a) Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2657.
55. (b) Collins, J. B.; Schleyer, P. v. R.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1976, 64, 5142.
56. De Cola, L.; Belser, P. Coord. Chem. Rev. 1998, 177, 301-346.
57. Bonhôte, P.; Lecas, A.; Amouyal, E. Chem. Commun. 1998, 885.