Demonstration and interpretation of significant asymmetry in the low-resolution and high-resolution Qy fluorescence and absorption spectra of bacteriochlorophyll a

Journal of Chemical Physics

Volumn 134, Issue 2, 2011, Pages

  Rätsep, Margus ^a   Cai, Zheng Li ^b   Reimers, Jeffrey R ^b   Freiberg, Arvi ^a  

^a UNIVERSITY OF TARTU   (Estonia)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ABSORPTION AND FLUORESCENCE SPECTRA; B3LYP DENSITY FUNCTIONAL; BACTERIOCHLOROPHYLLS; CRYOGENIC TEMPERATURES; CURVILINEAR COORDINATE; DENSITY FUNCTIONALS; ELECTRON-VIBRATIONAL COUPLING; EMISSION PROFILE; FLUORESCENCE EMISSION; FLUORESCENCE LINES; GASPHASE; GROUND ELECTRONIC STATE; HEXACOORDINATION; HIGH RESOLUTION; HIGH-RESOLUTION SPECTRA; HOLE BURNING; LINE SHAPE; SCALING FACTORS; SEMI-EMPIRICAL; STRETCH-BEND; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VIBRATIONAL MODES; VIBRATIONAL STRUCTURES;

ABSORPTION; EMISSION SPECTROSCOPY; EXCITED STATES; FLUORESCENCE; ORGANIC SOLVENTS; PORPHYRINS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

BACTERIOCHLOROPHYLL A; MAGNESIUM;

ARTICLE; CHEMISTRY; QUANTUM THEORY; SPECTROFLUOROMETRY; TEMPERATURE;

BACTERIOCHLOROPHYLL A; MAGNESIUM; QUANTUM THEORY; SPECTROMETRY, FLUORESCENCE; TEMPERATURE;

EID: 78751493792     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3518685     Document Type: Article

References (77)

1. Anoxygenic Photosynthetic Bacteria, edited by R. E. Blankenship, M. T. Madigan, and C. E. Bauer (Kluwer, Dordrecht, 2004).
2. Chlorophylls and Bacteriochlorophylls, edited by B. Grimm, R. J. Porra, W. Rüdiger, and H. Scheer (Springer, Dordrecht, 2006).
3. Photosynthesis in silico: Understanding Complexity from Molecules to Ecosystems, edited by A. Laisk, L. Nedbal, and Govindjee (Springer, Dordrecht, 2009).
4. J. C. Goedheer, Biochim. Biophys. Acta 275, 169 (1972).
5. T. A. Evans and J. J. Katz, Biochim. Biophys. Acta 396, 414 (1975).
6. M.Wendling, T. Pullerits, M. A. Przyjalogowski, S. I. Vulto, T. J. Aartsma, R. van Grondelle, and H. van Amerongen, J. Phys. Chem. B 104, 5825 (2000).
7. H. Van Der Laan, H. E. Smorenburg, T. Schmidt, and S. Völker, J. Opt. Soc. Am. B: Opt. Phys. 9, 931 (1992).
8. V. Zazubovich, I. Tilbe, and G. J. Small, J. Phys. Chem. B 105, 12410 (2001).
9. T. M. Cotton and R. P. v. Duyne, J. Am. Chem. Soc. 103, 6020 (1981).
10. T. A. Mattioli, K. A. Gray, M. Lutz, D. Oesterhelt, and B. Robert, Biochemistry 30, 1715 (1991).
11. Y. Koyama and L. Limantara, Spectrochim. Acta Pt. A 54, 1127 (1998).
12. J. R. Diers and D. F. Bocian, J. Am. Chem. Soc. 117, 6629 (1995).
13. N. J. Cherepy, A. P. Shreve, L. J. Moore, S. G. Boxer, and R. A. Mathies, J. Phys. Chem. B 101, 3250 (1997).
14. N. J. Cherepy, A. P. Shreve, L. J. Moore, S. Franzen, S. G. Boxer, and R. A. Mathies, J. Phys. Chem. 98, 6023 (1994).
15. J. R. Diers and D. F. Bocian, J. Phys. Chem. 98, 12884 (1994).
16. K. Czarnecki, J. R. Diers, V. Chynwat, J. P. Erickson, H. A. Frank, and D. F. Bocian, J. Am. Chem. Soc. 119, 415 (1997).
17. D. Frolov, A. Gall, M. Lutz, and B. Robert, J. Phys. Chem. A 106, 3605 (2002).
18. M. Becker, V. Nagarajan, and W. W. Parson, J. Am. Chem. Soc. 113, 6840 (1991).
19. S. Savikhin and W. S. Struve, Biophys. J. 67, 2002 (1994).
20. J. S. Connolly, E. B. Samuel, and A. F. Janzen, Photochem. Photobiol. 36, 565 (1982).
21. L. D. Book, A. E. Ostafin, N. Ponomarenko, J. R. Norris, and N. F. Scherer, J. Phys. Chem. B 104, 8295 (2000).
22. I. Renge, J. Phys. Chem. 97, 6582 (1993).
23. L. Limantara, S. Sakamoto, Y. Koyama, and H. Nagea, Photochem. Photobiol. 65, 330 (1997).
24. P. M. Callahan and T. M. Cotton, J. Am. Chem. Soc. 1987, 7001 (1987).
25. L. Fiedor, A. Kania, B. Mysliwa-Kurdziel, L. Orzel, and G. Stochel, Biochim. Biophys. Acta 1777, 1491 (2008).
26. K. Sauer, J. R. L. Smith, and A. J. Schulz, J. Am. Chem. Soc. 88, 2681 (1966).
27. E. Bellacchio and K. Sauer, J. Phys. Chem. B 103, 2279 (1999).
28. A. Ellervee and A. Freiberg, Chem. Phys. Lett. 450, 386 (2008).
29. P. Kjellberg, Z. He, and T. Pullerits, J. Phys. Chem. B 107, 13737 (2003).
30. R. A. Avarmaa and K. K. Rebane, Spectrochim. Acta A 41, 1365 (1985).
31. I. Renge, K. Mauring, and R. Avarmaa, J. Lumin. 37, 207 (1987).
32. M. Rätsep and A. Freiberg, Chem. Phys. Lett. 377, 371 (2003).
33. A. Penzkofer and P. Sperber, Chem. Phys. 88, 309 (1984).
34. G. P. Gurinovich, A. N. Sevchenko, and K. N. Solove'v, Sov. Phys. Usp. 6, 67 (1963).
35. K. K. Rebane, Impurity Spectra of Solids (Plenum, New York, 1970).
36. M. Rätsep, J. Linnanto, and A. Freiberg, J. Chem. Phys. 130, 194501 (2009).
37. R. Jaaniso and R. Avarmaa, Sov. J. Appl. Spectrosc. 44, 365 (1986).
38. L. Takiff and S. G. Boxer, J. Am. Chem. Soc. 110, 4425 (1988).
39. J. J. P. Stewart, CAChe 5.0. (Fujitsu Business Systems of America, Inc., Beaverton, OR, 2001).
40. J. J. P. Stewart, MOPAC 7.2 beta version (Stewart Computational Chemistry, Colorado Springs, CO, 2006).
41. K. Leiger, A. Freiberg, M. G. Dahlbom, N. S. Hush, and J. R. Reimers, J. Chem. Phys. 126, 215102 (2007).
42. M. Ceccarelli, M. Lutz, and M. Marchi, J. Am. Chem. Soc. 122, 3532 (2000).
43. J. R. Reimers,W. A. Shapley, A. P. Rendell, and N. S. Hush, J. Chem. Phys. 119, 3249 (2003).
44. M. G. Dahlbom and J. R. Reimers, Mol. Phys. 103, 1057 (2005).
45. Z.-L. Cai, K. Sendt, and J. R. Reimers, J. Chem. Phys. 117, 5543 (2002).
46. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004).
47. Z.-L. Cai, M. J. Crossley, J. R. Reimers, R. Kobayashi, and R. D. Amos, J. Phys. Chem. B 110, 15624 (2006).
48. H. Nakatsuji, Chem. Phys. Lett. 67, 329 (1979).
49. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
50. P. D. Fan, M. Valiev, and K. Kowalski, Chem. Phys. Lett. 458, 205 (2008).
51. G. Angulo, G. Grampp, and A. Rosspeinter, Spectrochim. Acta Pt. A 65, 727 (2006).
52. M. Rätsep and A. Freiberg, J. Lumin. 127, 251 (2007).
53. M. Rätsep, J. Pieper, K.-D. Irrgang, and A. Freiberg, J. Phys. Chem. B 112, 110 (2008).
54. J. Fünfschilling, D. Glatz, and I. Zschokke-Gränacher, J. Lumin. 36, 85 (1986).
55. M. Reppert, V. Naibo, and R. Jankowiak, J. Chem. Phys. 133, 014506 (2010).
56. M. Lax, J. Chem. Phys. 20, 1752 (1952).
57. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
58. J. P. Perdew, W. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3965 (1996).
59. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001);
60. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
61. J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008).
62. M. J. Frisch et al., Gaussian 09, Revision A.02 (Gaussian, Inc., Pittsburgh, PA, 2009).
63. E. J. Bylaska et al., NWChem (Pacific Northwest National Laboratory, Richland, WA, 2007).
64. J. R. Reimers, J. Chem. Phys. 115, 9103 (2001).
65. N. Verdal, P. M. Kozlowski, and B. S. Hudson, J. Phys. Chem. A 109, 4524 (2005).
66. J. R. L. Smith and M. Calvin, J. Am. Chem. Soc. 88, 4500 (1966).
67. M. Rätsep and A. Freiberg, Chem. Phys. Lett. 344, 306 (2007).
68. J. M. Hayes, P. A. Lyle, and G. J. Small, J. Phys. Chem. 98, 7337 (1994).
69. J. Pieper, J. Voigt, G. Renger, and G. J. Small, Chem. Phys. Lett. 310, 296 (1999).
70. J. Pieper, M. Rätsep, K.-D. Irrgang, and A. Freiberg, J. Phys. Chem. B 113, 10870 (2009).
71. M. Rätsep, M. Pajusalu, and A. Freiberg, Chem. Phys. Lett. 479, 140 (2009).
72. A. Näveke, K. Lapouge, J. N. Sturgis, G. Hartwich, I. Simonin, H. Scheer, and B. Robert, J. Raman Spectrosc. 28, 599 (1997).
73. M. Fragata, B. Norden, and T. Kurucsev, Photochem. Photobiol. 47, 133 (1988)
74. B. Nordén, M. Fragata, and T. Kurucsev, Aust. J. Chem. 45, 1559 (1992);
75. M. Umetsu, Z.-Y. Wang, M. Kobayashi, and T. Nozawa, Biochim. Biophys. Acta 1410, 19 (1999);
76. M. Umetsu, Z.-Y. Wang, K. Yoza, M. Kobayashi, and T. Nozawa, Biochim. Biophys. Acta ibid. 1457, 106 (2000).
77. See supplementary material at http://dx.doi.org/10.1063/1.3518685 for (i) a table comparing the observed and fitted vibration frequencies for freebase porphyrin, (ii) figures describing the origin of the excited-state displacement vector in terms of ground-state modes for 12 key excited-state vibrations, (iii) text files providing the optimized coordinates x, vibration frequencies ?, and normal modes C of porphyrin in its ground state and BChl a in both its ground state and Qy state, as well as the associated Duschinsky matrix D and curvilinear projections δA and δE of the groundto- excited-state geometry changes onto the two sets of normal modes, and (iv) pdf files showing pictorially the form of the ground-state and also excited-state normal modes C of BChl a.