Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives

Journal of Physical Chemistry A

Volumn 106, Issue 43, 2002, Pages 10285-10293

  Nguyen, Kiet A ^a   Day, Paul N ^a   Pachter, Ruth ^a   Tretiak, Sergei ^b   Chernyak, V ^c   Mukamel, Shaul ^c  

^a AIR FORCE RESEARCH LABORATORY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF ROCHESTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SPECTRAL SHIFTS;

ABSORPTION SPECTROSCOPY; APPROXIMATION THEORY; HALOGENATION; PORPHYRINS; PROBABILITY DENSITY FUNCTION; ZINC COMPOUNDS;

ORGANOMETALLICS;

EID: 0037206772     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020053y     Document Type: Article

References (54)

1. Dolphin, D.; Traylor, T.G.; Xie, L.Y. Acc. Chem. Res. 1997, 30, 251.
2. Su, W.; Cooper, T.M.; Brant, M.C. Chem. Mater. 1998, 10, 1212.
3. Bhyrappa, P.; Krishnan, V. Inorg. Chem. 1991, 30, 239.
4. Bhyrappa, P.; Krishnan, V.; Nethaji, M. J. Chem. Soc., Dalton Trans. 1993, 1901.
5. Leroy, J.; Bondon, A.; Toupet, L.; Rolando, C. Chem. Eur. J. 1997, 3, 1890.
6. Dolphin, D.H.; Nakano, T.; Kirk, T.K.; Maione, T.E.; Farrell, R.L.; Wijiesekera, T.P. Octachloro tetraphenylporphyrin. Chem. Abstr. 1989, 111, 7144u; PCT Int Appl. 1988; Vol. WO 88 07; pp 988.
7. Nguyen, K.A.; Day, P.N.; Pachter, R. J. Chem. Phys. 1999, 110, 9135.
8. Nguyen, K.A.; Day, P.N.; Pachter, R. J. Phys. Chem. 1999, 103, 7378.
9. Baker, J.D.; Zerner, M.C. Chem. Phys. Lett. 1990, 175, 192.
10. Tretiak, S.; Chernyak, V.; Mukamel, S. Chem. Phys. Lett. 1998, 297, 357.
11. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
12. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
13. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
14. Stevens, W.J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026.
15. Stevens, W.J.; Basch, H.; Krauss, M.; Jasien, P. Can. J. Chem. 1992, 70, 612.
16. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
17. Casida, M.; Jamorski, C.; Casida, K.C.; Salahub, D.R. J. Chem. Phys. 1998, 108, 4439.
18. Stratmann, R.E.; Scuseria, G.E.; Frisch, M.J. J. Chem. Phys. 1998, 109, 8218.
19. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A.; 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.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.7; Gaussian, Inc: Pittsburgh PA, 1998.
20. Nguyen, K.A.; Pachter, R. J. Chem. Phys. 2001, 114, 10757.
21. Tretiak, S.; Chernyak, V.; Mukamel, S. J. Am. Chem. Soc. 1997, 119, 11408.
22. Tretiak, S.; Chernyak, V.; Mukamel, S. J. Chem. Phys. 1996, 105, 8914.
23. Chernyak, V.; Tretiak, S.; Mukamel, S. J. Chem. Phys. 2000, 113, 36.
24. Pople, J.A.; Segal, G.A. J. Chem. Phys. 1965, 43, S136.
25. Pople, J.A.; Beveridge, D.L.; Dobosh, P. J. Chem. Phys. 1967, 47, 2026.
26. Ridley, J.E.; Zerner, M.C. Theor. Chim. Acta 1973, 32, 111.
27. Zerner, M.C.; Loew, G.H.; Kirchner, R.F.; Mueller-Westerhoff, U.T. J. Am. Chem. Soc. 1980, 102, 589.
28. McWeeny, R.; Sutchiffe, B.T. Methods of Molecular Quantum Mechanics; Academic Press: New York, 1976.
29. Davidson, E.R. Reduced Density Matrixes in Quantum Chemistry; Academic Press: New York, 1976.
30. Saad, Y. Numerical Methods for Large Eigenvalue Problems; University Press: Manchester, U.K., 1992.
31. Davidson, E.R. J. Comput. Phys. 1975, 17, 87.
32. Mukamel, S.; Tretiak, S.; Wagersreiter, T.; Chernyak, V. Science 1997, 277, 781.
33. Tretiak, S.; Chernyak, V.; Mukamel, S. J. Phys. Chem. B 1998, 102, 3310.
34. Gouterman, M. J. Mol. Spectrosc. 1961, 6, 138.
35. Edwards, L.; Dolphin, D.H.; Gouterman, M.; Adler, A.D. J. Mol. Spectrosc. 1971, 38, 16.
36. Woller, E.K.; DiMagno, S.G. J. Org. Chem. 1997, 62, 1588.
37. Hashimoto, T.; Choe, Y.-K.; Nakano, H.; Hirao, K. J. Phys. Chem. A 1999, 103, 1894.
38. Edwards, W.D.; Zerner, M.C. Can. J. Chem. 1985, 63, 1763.
39. Sekino, H.; Kobayashi, H. J. Chem. Phys. 1987, 86, 5045.
40. Canters, G.W.; Jansen, G.; Noort, M.; van der Waals, J.H. J. Phys. Chem. 1976, 80, 2253.
41. Pileni, M.P.; Gratzel, M. J. Phys. Chem. 1980, 84, 1822.
42. Gouterman, M. In The porphyrins; Dolphin, D., Ed.; Academic Press: New York, 1978; Vol. III, pp 1.
43. Keegan, J.D.; Stolzenberg, A.M.; Lu, Y.-C.; Linder, R.E.; Barth, G.; Moscowitz, A.; Bunnenberg, E.; Djerassi, C. J. Am. Chem. Soc. 1982, 104, 4305.
44. Dorough, G.D.; Miller, J.R.; Huennekens, F.M. J. Am. Chem. Soc. 1951, 73, 4315.
45. Quimby, D.J.; Longo, F.R. J. Am. Chem. Soc. 1975, 97, 5111.
46. Ohya, T.; Takeda, J.; Sato, M. J. Phys. Chem. 2000, 104, 12045.
47. Hu, X.C.; Damjanovic, A.; Ritz, T.; K.,S. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 5935.
48. Cory, M.G.; Zerner, M.C.; Xu, X.C.; Schulten, K. J. Phys. Chem. B 1998, 102, 7640.
49. Tretiak, S.; Middleton, C.; Chernyak, V.; Mukamel, S. J. Phys. Chem. B 2000, 104, 9540.
50. Tretiak, S.; Middleton, C.; Chernyak, V.; Mukamel, S. J. Phys. Chem. B 2000, 104, 4519.
51. Tommasini, M.; Zerbi, G.; Chernyak, V.; Mukamel, S. J. Phys. Chem. A 2001, 105, 7057.
52. Tretiak, S.; Saxena, A.; Martin, R.L.; Bishop, A.R. Phys. Rev. Lett. 2002, Submitted.
53. Seely, G.R.; Calvin, M. J. Chem. Phys. 1955, 23, 1068.
54. Su, W.; Cooper, T.M. Private communication.