Deciphering the influence of short-range electronic couplings on optical properties of molecular dimers: Application to "special pairs" in photosynthesis

Journal of Physical Chemistry B

Volumn 113, Issue 37, 2009, Pages 12603-12614

  Madjet, Mohamed El Amine ^a   Müh, Frank ^a   Renger, Thomas ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BEAM PLASMA INTERACTIONS; CHROMOPHORES; DIMERS; EXCITED STATES; MONOMERS; OPTICAL PROPERTIES; PHOTOSYNTHESIS; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

ATTENUATION FACTORS; BIEXPONENTIAL; CONSISTENCY CHECKS; COULOMB COUPLINGS; DOMINANT CONTRIBUTIONS; ELECTRONIC COUPLING; ELECTRONIC WAVE FUNCTIONS; EXCITONIC COUPLING; INTERMOLECULAR INTERACTIONS; LOCAL TRANSITIONS; MOLECULAR DIMERS; PHOTOSYSTEM I; PURPLE BACTERIA; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-CHEMICAL METHODS; REACTION CENTER; TRANSITION DIPOLE; TRANSITION ENERGY; TWO-STATE MODEL;

SPECIAL EFFECTS;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ENZYMOLOGY; LIGHT RELATED PHENOMENA; METABOLISM; PHOTOSYNTHESIS; PHOTOSYSTEM I; PROTEIN MULTIMERIZATION; PROTEIN QUATERNARY STRUCTURE; PROTEOBACTERIA; QUANTUM THEORY;

ELECTRONS; MODELS, MOLECULAR; OPTICAL PROCESSES; PHOTOSYNTHESIS; PHOTOSYSTEM I PROTEIN COMPLEX; PROTEIN MULTIMERIZATION; PROTEIN STRUCTURE, QUATERNARY; PROTEOBACTERIA; QUANTUM THEORY;

EID: 70349156478     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906009j     Document Type: Article

References (74)

1. Nelson, N.; Ben-Shem, A. Nat. Rev. Mol. Cell Biol. 2004, 5, 971.
2. Blankenship, R. E. Molecular Mechanisms of Photosynthesis; Blackwell Science: Oxford, U.K., 2002.
3. Renger, G., Ed. Primary Processes of Photosynthesis, Principles and Apparatus; Royal Society Chemistry: Cambridge, U.K., 2008.
4. Green, B. R., Parson, W. W. Eds. Light-Harvesting Antennas in Photosynthesis; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2003.
5. van Amerongen, H.; Valkunas, L.; van Grondelle, R. Photosynthetic Excitons; World Scientific: Singapore, 2000.
6. May, V.; Kühn, O. Charge and Energy Transfer Dynamics in Molecular Systems: A Theoretical Introduction; Wiley-VCH: Berlin, Germany, 2000.
7. Renger, T.; May, V.; Kühn, O. Phys. Rep. 2001, 343, 137.
8. Scheer, H., Ed. Chlorophylls; CRC Press: Boca Raton, FL, 1991.
9. Grimm, B., Porra, R. J., Rüdiger, W., Scheer, H., Eds. Chlorophylls and Bacteriochlorophylls; Springer: Dordrecht, The Netherlands, 2006.
10. Zinth, W.; Wachtveitl, J. ChemPhysChem 2005, 6, 871.
11. Renger, G.; Renger, T. Photosynth. Res. 2008, 98, 53.
12. Golbeck, J. H., Ed. Photosystem I: The Light-Driven Plastocyanin: Ferredoxin Oxidoreductase; Springer: Dordrecht, The Netherlands, 2006.
13. Scholes, G. D. Annu. Rev. Phys. Chem. 2003, 54, 57.
14. Madjet, M. E.; Abdurahman, A.; Renger, T. J. Phys. Chem B 2006, 110, 17268.
15. Förster, T. Ann. Phys. 1948, 437, 55.
16. Cheng, Y. C.; Fleming, G. R. Annu. Rev. Phys. Chem 2009, 60, 241.
17. Weiss, C., Jr. J. Mol. Spectrosc. 1972, 44, 37.
18. Philipson, K. D.; Tsai, S. C.; Sauer, K. J. Phys. Chem. 1971, 75, 1440.
19. Chang, J. C. J. Chem. Phys. 1977, 67, 3901.
20. Warshel, A.; Parson, W. W. J. Am. Chem. Soc. 1987, 109, 6143.
21. Krueger, B. P.; Scholes, G. D.; Fleming, G. R. J. Phys. Chem. B 1998, 102, 5378.
22. Dexter, D. L. J. Chem. Phys. 1953, 21, 836.
23. Harcourt, R. D.; Scholes, G. D.; Ghiggino, K. P. J. Chem. Phys. 1994, 101, 10521.
24. Scholes, G. D.; Ghiggino, K. P. J. Chem. Phys. 1994, 101, 1251.
25. Newton, M. D. Chem. Rev. 1991, 91, 767.
26. Hsu, C. P. Acc. Chem. Res. 2009, 42, 509.
27. Scholes, G. D.; Gould, I. R.; Cogdell, R. J.; Fleming, G. R. J. Phys. Chem. B 1999, 103, 2543.
28. Stowell, M. H. B.; McPhillips, T. M.; Soltis, S. M.; Rees, D. C.; Abresch, E.; Feher, G. Science 1997, 276, 812.
29. Jordan, P.; Fromme, P.; Witt, H. T.; Klukas, O.; Saenger, W.; Krauss, N. Nature 2001, 411, 909.
30. Won, Y.; Friesner, R. A. J. Phys. Chem. 1988, 92, 2208.
31. Byrdin, M.; Jordan, P.; Krauss, N.; Fromme, P.; Stehlik, D.; Schlodder, E. Biophys. J. 2002, 83, 433.
32. Brüggemann, B.; Sznee, K.; Novoderezhkin, V.; van Grondelle, R.; May, V. J. Phys. Chem. B 2004, 108, 13536.
33. Jordanides, X. J.; Scholes, G. D.; Fleming, G. R. J. Phys. Chem. B 2001, 105, 1652.
34. Knapp, E. W.; Scherer, P. O. J.; Fischer, S. F. Biochim. Biophys. Acta 1986, 852, 295.
35. Scherer, P. O. J.; Fischer, S. F. Biochim Biophys. Acta 1987, 891, 157.
36. Mar, T.; Gingras, G. Biochemistry 1995, 34, 9071.
37. Knox, R. S.; Spring, B. Q. Photochem. Photobiol. 2003, 77, 497.
38. Adolphs, J.; Renger, T. Biophys. J. 2006, 91, 2778.
39. Adolphs, J.; Müh, F.; Madjet, M. E.; Renger, T. Photosynth. Res. 2008, 95, 197. Erratum: 2008, 95, 211.
40. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187.
41. MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; JosephMcCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586.
42. Jaguar 5.5; Schrödinger, L.L.C.: Portland, OR, 1991-2003.
43. Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y. H.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Daschel, H.; Zhang, W. M.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. J. Comput. Chem. 2000, 21, 1532.
44. Koch, W.; Holthausen, M. C. A chemist's guide to density functional theory; Wiley, VCH: 2001.
45. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
46. Lee, C.; Wang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
47. Slater, J. C. Quantum theory of molecules and solids; McGrawHill: New York, 1974.
48. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
49. Sigfridsson, E.; Ryde, U. J. Comput. Chem. 1998, 19, 377.
50. Huber, H.; Meyer, M.; Scheer, H.; Zinth, W.; Wachtveitl, J. Photosynth. Res. 1998, 55, 153.
51. Rae, M.; Fedorov, A.; Berberan-Santos, M. N. J. Chem. Phys. 2003, 119, 2223.
52. Cai, Z.-L.; Crossley, M. J.; Reimers, J. R.; Kobayashi, R.; Amos, R. D. J. Phys. Chem. B 2006, 110, 15624.
53. Yanai, T.; Tew, D. P.; Handy, N. C. Chem Phys. Lett. 2004, 393, 51.
54. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009.
55. Stein, T.; Kronik, L.; Baer, R. J. Am. Chem. Soc. 2009, 131, 2818.
56. Lange, A. W.; Rohrdanz, M. A.; Herbert, J. M. J. Phys. Chem. B 2008, 112, 6304.
57. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. H. J. Chem. Phys. 2003, 119, 2943.
58. Miura, M.; Yuriko, A.; Champagne, B. J. Chem. Phys. 2007, 127, 084103.
59. Renger, T. Phys. Rev. Lett. 2004, 93, 188101.
60. Law, C. J.; Cogdell R. J. The Light-Harvesting System of Purple Anoxygenic Photosynthetic Bacteria. In Primary Processes of Photosynthesis - Parti, Principle and Apparatus; Renger, G., Ed.; RCS Publishing: Cambridge, U.K., 2008; p 205.
61. Lyle, P. A.; Kolaczkowski, S. V.; Small, G. J. J. Phys. Chem. 1993, 97, 6924.
62. Small, G. J. Chem. Phys. 1995, 197, 239.
63. Renger, T.; Marcus, R. A. J. Chem. Phys. 2002, 116, 9997.
64. Raszewski, G.; Renger, T. J. Am. Chem. Soc. 2008, 130, 4431.
65. Müh, F.; Madjet, M. E.; Adolphs, J.; Abdurahman, A.; Rabenstein, B.; Ishikita, H.; Knapp, E. W.; Renger, T. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 16862.
66. Vaitekonis, S.; Trinkunas, G.; Valkunas, L. Photosynth. Res. 2005, 86, 185.
67. Hsin, T. M.; Zazubovich, V.; Hayes, J. M.; Small, G. J. J. Phys. Chem. B 2004, 108, 10515.
68. Ihalainen, J. A.; Rätsep, M.; Jensen, P. E.; Scheller, H. V.; Croce, R.; Bassi, R.; Korppi-Tommola, J. E. I.; Freiberg, A. J. Phys. Chem. B 2003, 107, 9086.
69. Schlodder, E.; Shubin, V. V.; El-Mohsnawy, E.; Roegner, M.; Karapetyan, N. V. Biochim. Biophys. Acta 2007, 1767, 732.
70. Gobets, B.; van Grondelle, R. Biochim Biophys. Acta 2001, 1507, 80.
71. Witt, H.; Bordignon, E.; Carbonera, D.; Dekker, J. P.; Karapetyan, N.; Teutloff, C.; Webber, A.; Lubitz, W.; Schlodder, E. J. Biol. Chem. 2003, 46760.
72. Gillie, J. K.; Lyle, P. A.; Small, G. J.; Golbeck, J. H. Photosynth. Res. 1989, 22, 233.
73. Holzwarth, A. R.; Müller, M. G.; Niklas, J.; Lubitz, W. Biophys. J. 2006, 90, 552.
74. Humphrey, W. W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33.