Linear absorbance of the pheophorbide- a butanediamine dendrimer P4 in solution: Computational studies using a mixed quantum classical methodology

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Zhu, Hui ^a   May, Volkhard ^a   Röder, Beate ^a   Renger, Thomas ^b  

^a HUMBOLDT UNIVERSITY   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMOPHORES; COMPUTATIONAL METHODS; ELECTRONIC STATES; ETHANOL; EXCITED STATES; EXCITONS;

ATOMIC PARTIAL CHARGES; EXCITON MODELS; FRENKEL EXCITONS; INITIO ELECTROSTATIC POTENTIALS;

DENDRIMERS;

EID: 42449118512     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2890721     Document Type: Article

References (46)

1. S. Hackbarth, E. A. Ermilov, and B. Röder, Opt. Commun. 248, 295 (2005).
2. M. Helmreich, E. A. Ermilov, M. Meyer, N. Jux, A. Hirsch, and B. Röder, J. Am. Chem. Soc. 127, 8376 (2005).
3. M. Fujitsuka, A. Okada, S. Tojo, F. Takei, K. Onitsuka, S. Takahashi, and T. Majima, J. Phys. Chem. B 108, 11935 (2004).
4. E. Hindin, R. A. Forties, R. S. Loewe, A. Ambroise, C. Kirmaier, D. F. Bocian, J. S. Lindsey, D. Holten, and R. S. Knox, J. Phys. Chem. B 108, 12821 (2004).
5. A. R. Clapp, I. L. Medintz, and H. Mattoussi, ChemPhysChem 7, 47 (2006).
6. J. Zhang, Y. Fu, and J. R. Lakowizc, J. Phys. Chem. C 111, 50 (2007).
7. H. Zhu, V. May, B. Röder, M. E. Madjet, and Th. Renger, Chem. Phys. Lett. 444, 118 (2007).
8. B. Röder, T. Hanke, S. Oelckers, S. Hackbarth, and C. Syietz, J. Porphyr. Phthalocyanines 4, 37 (2000).
9. M. E. Madjet, A. Abdrahman, and Th. Renger, J. Phys. Chem. B 110, 17268 (2006).
10. B. P. Kruger, G. D. Scholes, and G. D. Fleming, J. Phys. Chem. B 102, 5378 (1998).
11. C. Weiss, J. Mol. Spectrosc. 44, 37 (1972).
12. J. Chang, J. Chem. Phys. 67, 3901 (1977).
13. V. M. Kenkre and P. Reineker, Springer Tracts in Modern Physics, (Springer, New York, 1982), Vol. 94.
14. B. Bouvier, J.-P. Dognon, R. Lavery, D. Markovitsi, P. Millie, D. Onidas, and K. Zakrzewska, J. Phys. Chem. B 107, 13512 (2003).
15. E. Emanuele, K. Zakrzewska, D. Markovitsi, R. Lavery, and P. Millie, J. Phys. Chem. B 109, 16109 (2005).
16. H. Zhu, V. May, and B. Röder, " Mixed Quantum Classical Simulations of Electronic Excitation Energy Transfer: The Pheophorbide- a DAB Dendrimer P4 in Solution.," Chem. Phys. (in press).
17. V. M. Agranovich and M. D. Galanin, in Modern Problems in Condensed Matter Sciences, edited by, V. M. Agranovich, and, A. A. Maradudin, (North-Holland, Amsterdam, 1982).
18. V. May and O. Kühn, Charge and Energy Transfer Dynamics in Molecular Systems, 2nd ed. (Wiley-VCH, Berlin, 2004).
19. J. D. Weibel, C. F. Jackels, and R. L. Swofford, J. Chem. Phys. 117, 4245 (2002).
20. B. M. Auer and J. L. Skinner, J. Chem. Phys. 127, 104105 (2007).
21. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, New York, 1995).
22. S. A. Egorov, E. Rabani, and B. J. Berne, J. Chem. Phys. 108, 1407 (1997).
23. Q. Shi and E. Geva, J. Chem. Phys. 122, 064506 (2005).
24. S. Ham, S. Hahn, C. Lee, T.-K. Kim, K. Kwak, and M. Cho, J. Phys. Chem. B 108, 9333 (2004).
25. T. la Cour Jansen, W. Zhuang, and S. Mukamel, J. Chem. Phys. 121, 10577 (2004).
26. T. la Cour Jansen and J. Knoester, J. Phys. Chem. B 110, 22910 (2006).
27. R. D. Gorbunov, P. H. Nguyen, M. Kobus, and G. Stock, J. Chem. Phys. 126, 054509 (2007).
28. A. Damjanovic, I. Kosztin, U. Kleinekathöfer, and K. Schulten, Phys. Rev. E 65, 031919 (2002).
29. N. L. Doltsini and D. Marx, J. Theor. Comput. Chem. 1, 319 (2002).
30. J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kale, and K. Schulten, J. Comput. Chem. 26, 1781 (2005).
31. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
32. J. Wang, R. M. Wolf, J. W. Caldwell, and P. A. Kollman, J. Comput. Chem. 25, 1157 (2004).
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
34. T. Fox and P. A. Kollman, J. Phys. Chem. B 102, 8070 (1998).
35. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem. 97, 10269 (1993).
36. J. Wang, W. Wang, P. A. Kollman, and D. A. Case, J. Mol. Graphics Modell. 25, 247 (2006).
37. D. A. Case, T. A. Darden, T. E. Cheatham III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, K. M. Merz, B. Wang, D. A. Pearlman, M. Crowley, S. Brozell, V. Tsui, H. Gohlke, J. Mongan, V. Hornak, G. Cui, P. Beroza, C. Schafmeister, J. W. Caldwell, W. S. Ross, and P. A. Kollman, AMBER 8, University of California, San Francisco, 2004.
38. T. A. Darden, D. M. York, and L. G. Pedersen, J. Chem. Phys. 98, 10089 (1993).
39. J.-P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
40. M. G. Paterlini and D. M. Ferguson, Chem. Phys. 236, 243 (1998).
41. G. J. Martyna, D. J. Tobias, and M. L. Klein, J. Chem. Phys. 101, 4177 (1994).
42. S. E. Feller, Y. Zhang, R. W. Pastor, and B. R. Brooks, J. Chem. Phys. 103, 4613 (1995).
43. I. Eichwurzel, H. Stiel, and B. Röder, J. Photochem. Photobiol., B 54, 194 (2000).
44. V. Zazubovich, I. Tibe, and G. J. Small, J. Phys. Chem. B 105, 12410 (2001).
45. Th. Renger, Phys. Rev. Lett. 93, 188101 (2004).
46. Z. Li, J.-Y. Fang, and C. C. Martens, J. Chem. Phys. 104, 6919 (1996).