Spin density distribution of the excited triplet state of bacteriochlorophylls. Pulsed ENDOR and DFT studies

Journal of Physical Chemistry B

Volumn 113, Issue 19, 2009, Pages 6917-6927

  Marchanka, Aliaksandr ^a   Lubitz, Wolfgang ^a   Van Gastel, Maurice ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

BACTERIOCHLOROPHYLL; BACTERIOCHLOROPHYLLS; DFT CALCULATION; DFT STUDY; ENDOR SPECTROSCOPY; EXCITED TRIPLET STATE; FIELD DEPENDENCE; FROZEN SOLUTIONS; FULLY COMPATIBLE; HYPERFINE COUPLING; HYPERFINE INTERACTIONS; ORBITALS; PHOTOEXCITED TRIPLET STATE; PULSED ENDOR; RADICAL CATIONS; SPIN DENSITIES; SPIN DENSITY DISTRIBUTIONS; TRIPLET STATE; ZERO-FIELD SPLITTING;

SPIN DYNAMICS;

EID: 67650079218     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8111364     Document Type: Article

References (73)

1. Scheer, H. Structure and occurence of chlorophylls. In The Chlorophylls; Scheer, H., Ed.; CRC Press: Boca Raton, FL, 1991; pp 4-31.
2. Maqueo Chew, A. G.; Bryant, D. A. Annu. ReV. Microbiol. 2007, 61, 113-129.
3. Allen, J. P.; Feher, G.; Yeates, T. O.; Komiya, H.; Rees, D. C. Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 5730-5734.
4. Yeates, T. O.; Komiya, H.; Chirino, A.; Rees, D. C; Allen, J. P.; Feher, G. Proc. Natl. Acad. Sci. U.S.A. 1988, 85, 7993-7997.
5. Feher, G.; Allen, J. P.; Okamura, M. Y.; Rees, D. C. Nature (London) 1989, 339, 111-116.
6. Amesz, J. J. Photochetm. Photobiol. B 1995, 30, 89-96.
7. Michel, H. J. Mol. Biol. 1982, 158, 567-572.
8. Deisenhofer, J.; Epp, O.; Miki, K.; Huber, R.; Michel, H. J. Mol. Biol. 1984, 180, 385-398.
9. Deisenhofer, J.; Epp, O.; Mki, K.; Huber, R.; Mchel, H. Nature (London) 1985, 318, 618-624.
10. Cogdell, R. J.; Gall, A.; Köhler, J. Q. Rev. Biophys. 2006, 39, 227-324.
11. Carbonera, D.; Burzomato, V.; Bordignon, E.; Giacometti, G.; Agostini, G.; Heathcote, P.; Leech, H. K. J. Phys. Chem. B 2002, 106, 7560-7568.
12. Kirmaier, C; Holten, D.; Parson, W. W. Biochim. Biophys. Acta 1985, 810, 49-61.
13. Kirmaier, C; Holten, D. Photosynth. Res. 1987, 13, 225-260.
14. Hoff, A. J.; Deisenhofer, J. J. Phys. Rep. 1997, 287, 2-247.
15. Volk, M.; Aumeier, G.; Langenbacher, T.; Feick, R.; Ogrodnik, A.; Mchel-Beyerle, M. E. J. Phys. Chem. B 1998, 102, 735-751.
16. Thurnauer, M. C.; Katz, J. J.; Norris, J. R. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 3270-3274.
17. Hoff, A. J. Biochim. Biophys. Acta 1976, 440, 765-771.
18. Thurnauer, M. C. Rev. Chem. Int. 1979, 100, 197-231.
19. Hoff, A. J.; Proskuryakov, I. I. Chem. Phys. Let. 1985, 115, 303-310.
20. Marchanka, A.; Paddock, M.; Lubitz, W.; van Gastel, M. Biochemistry 2007, 46, 14782-14794.
21. Mchel-Beyerle, M. E.; Plato, M.; Deisenhofer, J.; Michel, H.; Bixon, M.; Jortner, J. Biochim. Biophys. Acta 1988, 932, 52-70.
22. Angerhofer, A. Chlorophyll triplets and radical pairs. In Chlorophylls; Scheer, H., Ed.; CRC Press: Boca Raton, FL, 1991; pp 945-991.
23. Lubitz, W. EPR and ENDOR studies of chlorophyll cation and anion radicals. In The Chlorophylls; Scheer, H., Ed.; CRC Press: Boca Raton, FL, 1991; pp 903-944.
24. Budil, D. E.; Thurnauer, M. C. Biochim. Biophys. Acta 1991, 1057, 1-41.
25. Feher, G.; Hoff, A. J.; Isaacson, R. A.; Ackerson, L. C. Ann. N. Y. Acad. Sci. 1975, 244, 239-259.
26. Norris, J. R.; Scheer, H.; Katz, J. J. Ann. N. Y. Acad. Sic. 1975, 244, 260-280.
27. Borg, D. C; Forman, A.; Fajer, J. J. Am. Chem. Soc. 1976, 98, 6889-6893.
28. Lubitz, W.; Lendzian, F.; Plato, M.; Scheer, H.; Möbius, K. Appl. Magn. Reson. 1997, 13, 531-551.
29. Fajer, J.; Borg, D. C; Forman, A.; Dolphin, D.; Felton, R. H. J.Am. Chem. Soc. 1973, 95, 2739-2741.
30. Okamura, M. Y.; Isaacson, R. A.; Feher, G. Biochim. Biophys. Acta 1979, 546, 394-417.
31. Lubitz, W.; Lendzian, F.; Möbius, K. Chem. Phys. Let. 1981, 81, 235-241.
32. Plato, M.; Möbius, K.; Mchel-Beyerle, M. E.; Bixon, M.; Jortner, J. J. Am. Chem. Soc. 1988, 110, 7279-7285.
33. Plato, M.; Möbius, K.; Lubitz, W.; Allen, J. P.; Feher, G. Magnetic resonance and molecular orbital studies of the primary donor states in bacterial reaction centers. In PerspectiVes in Photosynthesis; Jortner, J., Pullman, A., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1990; pp 423-434.
34. Hoff, A. J.; Amesz, J. Visible absorption spectroscopy of chlorophylls. In The Chlorophylls; Scheer, H., Ed.; CRC Press: Boca Raton, FL, 1991; pp 723-738.
35. Longuet-Higgins, H. C; Rector, C. W.; Platt, J. R. J. Chem. Phys. 1950, 18, 1174-1181.
36. Platt, J. Electronic structure and excitation of polyens and porphyrins. In Radiation Biology; Hollaender, A., Ed.; McGraw Hill: New York, 1956; pp 71 - 124.
37. Gouterman, M. J. Chem. Phys. 1959, 30, 1139-1161.
38. Gouterman, M. J. Mol. Spectrosc. 1961, 6, 138-163.
39. 960 in reaction centers of Rps. Viridis. In The Photosynthetic Bacterial Reaction Center: Structure and Dynamics; Breton, J., Vermeglio, A., Eds.; Plenum Press: New York, 1988; pp 379-388.
40. Plato, M.; Möbius, K.; Lubitz, W. Molecular orbitals calculations on chlorophyll radical ions. In The Chlorophylls; Scheer, H., Ed.; CRC Press: Boca Raton, FL, 1991; pp 1015-1046.
41. Plato, M.; Lendzian, F.; Lubitz, W.; Möbius, K. Molecular orbital study of electronic asymmetry in primary donors of bacterial reaction centers. In The Photosynthetic Bacterial Reaction Center II; Breton, J., Vermeglio, A., Eds.; Plenum Press: New York, 1992; pp 109-118.
42. Dauw, X. L. R.; Poluektov, O. G.; Warntjes, J. B. M.; Bronsveld, M. V.; Groenen, E. J. J. J. Phys. Chem. A. 1998, 102, 3078-3082.
43. Levanon, H.; Scherz, A. Chem. Phys. Let. 1975, 31, 119-124.
44. Levanon, H.; Norris, J. R. Chem. Rev. 1978, 78, 185-198.
45. Vrieze, J.; Hoff, A. J. Chem. Phvs. Let. 1995, 237, 493-501.
46. Lendzian, F.; Bittl, R.; Lubitz, W. Photosynth. Res. 1998, 55, 189-197.
47. Schadee, R. A.; Schmidt, J.; van der Waals, J. H. Chem. Phys. Lett. 1976, 41, 435-439.
48. Carrington, A.; McLachlan, A. D. Introduction to Magnetic Resonance; Harper & Row/John Weatherhill Inc: New York, 1967.
49. McConnell, H. M.; Chesnut, D. B. J. Chem. Phys. 1958, 28, 107-117.
50. Atherton, N. Principles of Electron Spin Resonance; Ellis Horwood PTR Prentice Hall: New York, 1993.
51. Omata, T.; Murata, N. Plant Cell Physiol. 1983, 24, 1093-1100.
52. Sinnecker, S.; Reijerse, E.; Neese, F.; Lubitz, W. J. Am. Chem. Soc. 2004, 126, 3280-3290.
53. Schweiger, A.; Jeschke, G. Principles of Pulse Electron Paramagnetic Resonance; Oxford University Press: Oxford, U.K., 2001.
54. Neese, F.; Solomon, E. I. Inorg. Chem. 1998, 37, 6568-6582.
55. Neese, F. J. Am. Chem. Soc. 2006, 128, 10213-10222.
56. Neese, F. ORCA: An ab Initio Density Functional and Semiempirical program package, version 2.6, revision 63; Universität Bonn: Bonn, Germany, 2008.
57. Ganyushin, D.; Neese, F. J. Chem. Phys. 2006, 125, 024103.
58. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577.
59. Weigend, F.; Haser, M. Theor. Chem. Acc. 1997, 97, 331-340.
60. Roszak, A. W.; McKendrick, K.; Gardiner, A. T.; Mitchell, I. A.; Isaacs, N. W.; Cogdell, R. J.; Hashimoto, H.; Frank, H. A. Structure 2004, 12, 765-773.
61. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C; Pople, J. A. Gaussian 03, revision D.01; Gaussian, Inc.: Pittsburgh, PA, 2004.
62. Neese, F. J. Chem. Phys. 2003, 118, 3939-3948.
63. McLachlan, A. D.; Dearman, H. H.; Lefebvre, R. J. Chem. Phys. 1960, 33, 65-70.
64. Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48-76.
65. Sinnecker, S.; Neese, F. J. Phys. Chem. A. 2006, 110, 12267-12275.
66. van der Waals, J. H.; ter Maten, G. Mol. Phys. 1964, 8, 301-318.
67. Lendzian, F.; Bittl, R.; Telfer, A.; Lubitz, W. Biochim. Biophys. Acta 2003, 1605, 35-46.
68. Lendzian, F.; Huber, M.; Isaacson, R. A.; Endeward, B.; Plato, M.; Bonigk, B.; Möbius, K.; Lubitz, W.; Feher, G. Biochim. Biophys. Acta 1993, 1183, 139-160.
69. Huber, M.; Doubinskii, A. A.; Kay, C. W. M.; Möbius, K. Appl. Magn. Reson. 1997, 13, 473-485.
70. Frank, H A.; Cogdell, R. J. Photochem. Photobiol. 1996, 63, 257-264.
71. Di Valentin, M.; Ceola, S.; Agostini, G.; Giacometti, G. M.; Angerhofer, A.; Crescenzi, O.; Barone, V.; Carbonera, D. Biochim. Biophys. Acta 2008, 1777, 295-307.
72. Di Valentin, M.; Ceola, S.; Salvadori, E.; Agostini, G.; Giacornetti, G M.; Carbonera, D. Biochim Biophys. Acta. 2008, 1777, 1355-1363.
73. Davis, M. S.; Forman, A.; Hanson, L. K.; Thornber, J. P.; Fajer, J. J. Phys. Chem. 1979, 83, 3325-3332.