Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: Ultrafast experiments and DFT/TDDFT studies

Journal of Physical Chemistry A

Volumn 109, Issue 10, 2005, Pages 2078-2089

  Gunaratne, Tissa C ^a   Gusev, Alexey V ^a   Peng, Xinzhan ^b   Rosa, Angela ^c   Ricciardi, Giampaolo ^c   Baerends, Evert Jan ^d   Rizzoli, Corrado ^e   Kenney, Malcolm E ^b   Rodgers, Michael A J ^a  

^a BOWLING GREEN STATE UNIVERSITY   (United States)

^b CASE WESTERN RESERVE UNIVERSITY   (United States)

^c UNIVERSITY OF BASILICATA   (Italy)

^d VU UNIVERSITY AMSTERDAM   (Netherlands)

^e UNIVERSITY OF PARMA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR ELECTRONICS; PHOTOPHYSICS; PHOTOTHERMAL PROCESSES; RADIATIONLESS DEACTIVATION;

COOLING; LIGHT ABSORPTION; LIGHT SCATTERING; LIQUID CRYSTALS; LUMINESCENCE; NICKEL COMPOUNDS; PHOTOCHEMICAL REACTIONS; PHOTONS; PROBABILITY DENSITY FUNCTION; THERMAL EFFECTS; TOLUENE; X RAY CRYSTALLOGRAPHY;

ORGANOMETALLICS;

1,4,8,11,15,18,22,25 OCTABUTOXYPHTHALOCYANINATO NICKEL(II); 1,4,8,11,15,18,22,25-OCTABUTOXYPHTHALOCYANINATO-NICKEL(II); METALLOPORPHYRIN; ORGANOMETALLIC COMPOUND; SOLVENT; TOLUENE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; LIGHT; PHOTOCHEMISTRY; QUANTUM THEORY; TIME; X RAY CRYSTALLOGRAPHY;

COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; LIGHT; METALLOPORPHYRINS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; PHOTOCHEMISTRY; QUANTUM THEORY; SOLVENTS; TIME FACTORS; TOLUENE;

EID: 15944421861     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0457444     Document Type: Article

References (46)

1. Wagner, R. W.; Lindsey, J. S.; Seth, J.; Palaniappan, V.; Bocian, D. F. J. Am. Chem. Soc. 1996, 118, 3996.
2. Reimers, J. R.; Lü, T. X.; Crossley, M. J.; Hush, N. S. Chem. Phys. Lett. 1996, 256, 353.
3. Phthalocyanines: Properties and Applications; Leznoff, C. C.; Lever, A. B. P., Eds.; VCH Publishers: New York, 1990-1996; Vols. 1-4.
4. Fernández, D. A.; Awruch, J.; Dicelio, L. E. Photochem. Photobiol. 1996, 63, 784.
5. Lawrence, D. S.; Whitten, D. G. Photochem. Photobiol. 1996, 64, 923.
6. Busetti, A.; Soncin, M.; Reddi, E.; Rodgers, M. A. J.; Kenney, M. E.; Jori, G. J. Photochem. Photobiol. B: Biol. 1999, 53, 103.
7. Retsek, J. L.; Drain, C. M.; Kirmaier, C.; Nurco, D. J.; Medforth, C. J.; Smith, K. M.; Sazanovich, I. V.; Chirvony, V. S.; Fajer, J.; Holten, D. J. Am. Chem. Soc. 2002, 125, 9787.
8. Antipas, A.; Gouterman, M. J. Am. Chem. Soc. 1983, 105, 4896.
9. Gouterman, M. The Porphyrins. In The Porphyrins; Dolphin, D., Ed.; Academic Press: New York, 1978; Vol. 3, p 1.
10. Rodriguez, J.; Holten, D. J. Chem. Phys. 1989, 91, 3525.
11. Rodriguez, J.; Kirmaier, C.; Holten, D. J. Am. Chem. Soc. 1989, 111, 6500.
12. Rodriguez, J.; Kirmaier, C.; Holten, D. J. Chem. Phys. 1991, 94, 6020.
13. Kobayashi, T.; Straub, K. D.; Rentzepis, P. M. Photochem. Photobiol. 1979, 29, 925.
14. Chirvony, V. S.; Dzhagarov, B. M.; Timinskii, Y. V.; Gurinovich, G. P. Chem. Phys. Lett. 1980, 70, 79.
15. Kim, D.; Kirmaier, C.; Holten, D. Chem. Phys. 1983, 75, 305.
16. Kim, D.; Holten, D. Chem. Phys. Lett. 1983, 98, 584.
17. Chikisev, A. Y.; Kamalov, V. F.; Korteev, N. I.; Kvach, V. V.; Shkvrinov, A. P.; Toluetaev, B. N. Chem. Phys. Lett. 1988, 144, 90.
18. Apanasevich, P. A.; Kvach, V. V.; Orlovich, V. A. J. Raman Spectrosc. 1989, 20, 125.
19. Sato, S.; Kitiagawa, T. Appl. Phys. 1994, B59, 415.
20. Rosa, A.; Baerends, E. J. Inorg. Chem. 1993, 32, 5637.
21. Rosa, A.; Baerends, E. J. Inorg. Chem. 1994, 33, 584.
22. Rosa, A.; Ricciardi, G.; Baerends, E. J.; van Gisbergen, S. J. A. J. Phys. Chem. A 2001, 105, 3311.
23. Altomare, A.; Burla, M. C.; Camalli, M.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Polidori, G.; Spagna, R. J. Appl. Crystallogr. 1999, 32, 115.
24. Sheldrick, G. M. SHELXL93; University of Göttingen, Göttingen, Germany, 1993.
25. Nikolaitchik, A. V.; Korth, O.; Rodgers, M. A. J. J. Phys. Chem. A 1999, 103, 7587.
26. Pelliccioli, A. P.; Henbest, K.; Kwag, G.; Carvagno, T. R.; Kenney, M. E.; Rodgers, M. A. J. J. Phys. Chem. A 2001, 105, 1757.
27. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
28. te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
29. Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
30. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980. 58, 1200.
31. Becke, A. Phys. Rev. A 1988, 38, 3098.
32. Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406).
33. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Comput. Phys. Commun. 1999, 118, 119.
34. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1995, 103, 9347.
35. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Des. 2000, 14, 123.
36. Volkov, A. V. Ph.D. Thesis, State University of New York at Buffalo, New York, 1999.
37. Gardberg, A. S.; Sprauve, A. E.; Ibers, J. A. Inorg. Chim. Acta 2002, 328, 179.
38. Kasuga, K.; Kawashima, M.; Asano, K.; Sugimori, T.; Abe, K.; Kikkawa, T.; Fujiwara, T. Chem. Lett. 1996, 867.
39. Kasuga, K.; Asano, K.; Lin, T.; Sugimori, T.; Handa, M.; Abe, K.; Kikkawa, T.; Fujiwara, T. Bull. Chem. Soc. Jpn. 1997, 70, 1859.
40. Helliwell, M.; Deacon, A.; Moon, K. J.; Powell, A. K.; Cook, M. J. Acta Crystallogr. B 1997, 53, 231.
41. 2(LMCT) states.
42. Rosa, A.; Ricciardi, G.; Gritsenko, O.; Baerends, E. J. Struct. Bond. 2004, 112, 49.
43. Casida, M. E.; Gutierrez, F.; Guan, J.; Gadea, F.-X.; Salahub, D.; Daudey, J.-P. J. Chem. Phys. 2000, 113, 7062.
44. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943.
45. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007.
46. Gritsenko, O.; Baerends, E. J. J. Chem. Phys. 2004, 112, 655.