Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study

ChemPhysChem

Volumn 9, Issue 2, 2008, Pages 282-292

  Perun, Serhiy ^a,b   Tatchen, Jörg ^a   Marian, Christel M ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b INSTITUTE OF PHYSICS   (Poland)

Author keywords

Density functional calculations; Electronic structure; Hydrogen transfer; Porphyrinoids; Spin orbit coupling

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GROUND STATE; PORPHYRINS; POTENTIAL ENERGY; PROTON TRANSFER;

ADIABATIC EXCITATION ENERGIES; CONFIGURATION INTERACTIONS; HARMONIC VIBRATIONAL FREQUENCIES; HYDROGEN TRANSFER; PORPHYRINOIDS; RADIATIONLESS DEACTIVATION; SINGLET AND TRIPLET STATE; SPIN-ORBIT COUPLINGS;

EXCITED STATES;

EID: 38949158776     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700509     Document Type: Article

References (46)

1. The Porphyrins, Vols. 1-7 (Ed.: D. Dolphin), Academic Press, New York, 1979.
2. Chlorophylls (Ed.: H. Scheer), CRC, Boca Raton, 1990.
3. P. E. M. Siegbahn, M. R. A. Blomberg, Chem. Rev. 2000, 100, 421.
4. R. K. Lammi, A. Ambroise, T. Balasubramanian, R. W. Wagner, D. F. Bocian, D. Holten, J. S. Lindsey, J. Am. Chem. Soc. 2000, 122, 7579.
5. D. Kuciauskas, P. A. Liddell, S. Lin, T. E. Johnson, S. J. Weghorn, J. S. Lindsey, A. L. Moore, T. A. Moore, D. Gust, J. Am. Chem. Soc. 1999, 121, 8604.
6. H. Levanon, T. Galili, A. Regev, G. P. Wiederrecht, W. A. Svec, M. R. Wasilewski, J. Am. Chem. Soc. 1998, 120, 6366.
7. C. Schweitzer, R. Schmidt, Chem. Rev. 2003, 103, 1685.
8. L. Andersen, P. Ogilby, Photochem. Photobiol. 2001, 73, 489.
9. J. Seto, S. Tamura, N. Asai, N. Kishii, Y. Kijima, N. Mattsuzawa, Pure Appl. Chem. 1996, 68, 1429.
10. K. A. Nguyen, P. N. Day, R. J. Patcher, J. Chem. Phys. 1999, 110, 9135.
11. J. L. Retsek, S. Gentemann, C. J. Medforth, K. M. Smith, V. S. Chirvony, J. Fajer, D. Holten, J. Phys. Chem. B 2000, 104, 6690.
12. M. D. Ward, Chem. Soc. Rev. 1997, 26, 365.
13. K. Kilsa, J. Kajanus, A. N. Macpherson, J. Martensson, B. Albinson, J. Am. Chem. Soc. 2001, 123, 3069.
14. M. Gouterman, J. Mol. Spectrosc. 1963, 11, 108.
15. A. T. Gradyushko, M. P. Tsvirko, Opt. Spectrosk. 1971, 31, 291.
16. M. P. Tsvirko, K. N. Solovjev, A. T. Gradyushko, S. S. Dvornikov, Opt. Spectrosk. 1975, 38, 400.
17. M. Kleinschmidt, C. M. Marian, Chem. Phys. 2005, 311, 71.
18. M. Kleinschmidt, J. Tatchen, C. M. Marian, J. Chem. Phys. 2006, 124, 124101.
19. B. Minaev, Y.-H. Wang, C.-K Wang, Y. Luo, H. Ågren, Spectrochim. Acta A 2006, 65, 308.
20. B. Chen, A. Tulinsky, J. Am. Chem. Soc. 1972, 94, 4144.
21. M. Kruk, M. Karotki, M. Drobizhev, V. Kuzmitsky, V. Gael, A. Rebane, J. Lumin. 2003, 105, 45.
22. D. Sundholm, Phys. Chem. Chem. Phys. 2000, 2, 2275.
23. O. Loboda, I. Tunnell, B. Minaev, H. Ågren, Chem. Phys. 2005, 312, 299.
24. B. Minaev, H. Ågren, Chem. Phys. 2005, 315, 215.
25. A. B. J. Parusel, S. Grimme, J. Porphyrins Phthalocyanines 2001, 5, 1.
26. L. Edwards, D. H. Dolphin, M. Gouterman, A. D. Adler, J. Mol. Spectrosc. 1971, 38, 16.
27. J. G. Radziszewski, J. Waluk, M. Nepraš, J. Phys. Chem. 1991, 95, 1963.
28. S. Völker, H. J. van der Waals, Mol. Phys. 1976, 32, 1703.
29. R. P. Burgner, A. M. Ponte Goncalves, Chem. Phys. Lett. 1977, 46, 275.
30. K. A. Nguyen, R. Pachter, J. Phys. Chem. A 2000, 104, 4549.
31. J. Baker, P.M. Kozlowski, A. A. Jarzecki, P. Pulay, Theor. Chem. Acc. 1997, 97, 59.
32. J. Tatchen, N. Gilka, C. M. Marian, Phys. Chem. Chem. Phys. 2007, 9, 5209.
33. M. Gil, J. Waluk, J. Am. Chem. Soc. 2007, 129, 1335.
34. W. Kohn, L. Sham, Phys. Rev. A 1965, 140, 1133.
35. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
36. C. T. Lee, W. T. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
37. F. Furche, R. Ahlrichs, J. Chem. Phys. 2002, 117, 7433.
38. a) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165;
39. b) see also http://www.cosmologic.de.
40. A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
41. J. Neugebauer, M. Reiher, C. Kind, B. A. Hess, J. Comput. Chem. 2002, 23, 895.
42. S. Grimme, M. Waletzke, J. Chem. Phys. 1999, 111, 5645.
43. M. Kleinschmidt, J. Tatchen, C. M. Marian, J. Comput. Chem. 2002, 23, 824.
44. Spin-verbotene photophysikalische Prozesse in organischen Molekülen: Entwicklung guantenchemischer Methoden und Anwendung auf Psoralene: J. Tatchen, PhD thesis, Heinrich Heine University, Düsseldorf, 2005.
45. K. M. Barkigia, M. D. Berber, J. Fajer, C. J. Medforth, M. W. Renner, K. M. Smith, J. Am. Chem. Soc. 1990, 112, 8851.
46. A. Kyrychenko, J. Andréasson, J. Mårtensson, B. Albinsson, J. Phys. Chem. B 2002, 106, 12613.