Structure and reactivity of the mixed-valence CaMn4O 5(H2O)4 and CaMn4O 4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations

International Journal of Quantum Chemistry

Volumn 112, Issue 1, 2012, Pages 321-343

  Yamanaka, S ^a   Saito, T ^a   Kanda, K ^a   Isobe, H ^a   Umena, Y ^a,b   Kawakami, K ^b   Shen, J R ^c   Kamiya, N ^b,c   Okumura, M ^a   Nakamura, H ^a   Yamaguchi, K ^d  

^a OSAKA UNIVERSITY   (Japan)

^b Osaka Prefecture University   (Japan)

^c OKAYAMA UNIVERSITY   (Japan)

^d TOYOTA PHYSICAL AND CHEMICAL RESEARCH INSTITUTE   (Japan)

Author keywords

broken symmetry; hybrid DFT; OEC; PSII; spin catalysis

Indexed keywords

BOND FORMATION; BROKEN-SYMMETRY; CATALYTIC SITES; CHARGE FLUCTUATIONS; CLUSTER MODELS; COMPUTATIONAL RESULTS; EFFECTIVE EXCHANGE INTEGRALS; GEOMETRY OPTIMIZATION; HEISENBERG SPIN HAMILTONIANS; HYBRID DENSITY FUNCTIONAL THEORY; HYBRID DFT; MANGANESE IONS; MIXED VALENCE; OEC; OXYGEN EVOLUTION; PHOTOSYSTEM II; PSII SPIN CATALYSIS; RELATIVE STABILITIES; SPIN CORRELATIONS; SPIN DENSITIES; SPIN PROJECTIONS; SPIN STATE; THEORETICAL RESULT; TOTAL ENERGY; WATER SPLITTING REACTIONS; XRD STRUCTURE;

CHEMICAL BONDS; ELECTRONIC PROPERTIES; MANGANESE; OXYGEN; POPULATION STATISTICS; SPIN DYNAMICS; X RAY DIFFRACTION;

DENSITY FUNCTIONAL THEORY;

EID: 80855143793     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23261     Document Type: Conference Paper

References (100)

1. Nelson, D. L.,;, Cox, M. M,. Lehninger Principles of Biochemistry; 5th ed.; Palgrave Macmillan: New York, 2008.
2. Berg, J. M.,;, Tymoczko, J. L.,;, Stryer, L,. Biochemistry; 5th ed.; Freeman W. H. Co. Ltd.: New York, 2007.
3. DeRose, V. J.,;, Mukeriji, I.,;, Latimer, M. J.,;, Yachandra, V. K.,;, Sauer, K.,;, Klein, M. P., J Am Chem Soc 1994, 116, 5239.
4. Yachndra, V. K.,;, Sauer, K.,;, Klein, M. P., Chem Rev 1996, 96, 2927.
5. Robblee, J. H.,;, Cinco, R. M.,;, Yachandra, V. K., Biochim Biophys Acta 2001, 1503, 7.
6. Dau, H.,;, Iuzzolino, L.,;, Dittmer, J., Biochim Biophys Acta 2001, 1503, 24.
7. Cinco, R. M.,;, Holman, K. L. M.,;, Robblee, J. H.,;, Yano, J.,;, Pizarro, S. A.,;, Bellacchio, E.,;, Sauer, K.,;, Yachandra, V. K., Biochemistry 2002, 41, 12928.
8. Dau, H.,;, Liebisch, P.,;, Haumann, M., Phys Chem Chem Phys 2004, 6, 4781.
9. Yano, J.,;, Pushkar, Y.,;, Glatzel, P.,;, Lewis, A.,;, Sauer, K.,;, Messinger, J.,;, Bergmann, U.,;, Yachandra, V. K., J Am Chem Soc 2005, 127, 14974.
10. Dau, H.,;, Grundmeier, A.,;, Loja, P.,;, Haumann, M., Phil Trans R Soc 2008, B363, 1237.
11. Zouni, A.,;, Witt, H. T.,;, Kern, J.,;, Fromme, P.,;, Krauss, N.,;, Saenger, W.,;, Orth, P., Nature 2001, 409, 739.
12. Kamiya, N.,;, Shen, J. R., Proc Natl Acad Sci USA 2003, 100, 98.
13. Ferreira, K.,;, Iverson, T.,;, Maghlaoui, K.,;, Baber, J.,;, Iwata, S., Science 2004, 303, 1831.
14. Biesiadka, J.,;, Loll, B.,;, Kern, J.,;, Irrgang, K. D.,;, Zouni, A., Phys Chem Chem Phys 2004, 6, 4733.
15. Loll, B.,;, Kern, J.,;, Saenger, W.,;, Zouni, A.,;, Biesiadka, J., Nature 2005, 438, 1040.
16. Krivanek, R.,;, Kern, J.,;, Zouni, A.,;, Dau, H.,;, Haumann, M., Biochim Biophys Acta 2007, 1767, 520.
17. Kawakami, K.,;, Iwai, M.,;, Ikeuch, M.,;, Kamiya, N.,;, Shen, J. R., FEBS Lett 2007, 581, 4983.
18. Guskov, A.,;, Kern, J.,;, Gabdulkhakov, A.,;, Broser, M.,;, Zouni, A.,;, Saenger, W., Nat Struct Mol Biol 2009, 16, 334.
19. Kawakami, K.,;, Umena, Y.,;, Kamiya, N.,;, Shen, J. R., Proc Natl Acad Sci U S A 2009, 106, 8567.
20. Robblee, J. H.,;, Messinger, J.,;, Cinco, R. M.,;, McFarlane, K. L.,;, Fernandez, C. C.,;, Pizarro, S. A.,;, Sauer, K.,;, Yachandra, V. K., J Am Chem Soc 2002, 124, 7459.
21. Su, J. -H.,;, Messinger, J., Appl Magn Reson 2010, 37, 123.
22. Lubitz, W.,;, Reijerse, E. J.,;, Messinger, J., Energy Environ Sci 2008, 1, 15.
23. Kulik, L. V.,;, Epel, B.,;, Lubitz, W.,;, Messinger, J., J Am Chem Soc 2005, 127, 239.
24. Kulik, L. V.,;, Epel, B.,;, Messinger, J., Biochem J 2005 44, 9368.
25. Kulik, L. V.,;, Epel, B.,;, Rubitz, W.,;, Messinger, J., J Am Chem Soc 2007, 129, 13421.
26. Peloguin, J. M.,;, Campbell, K. A.,;, Randall, D. W.,;, Evanchik, M. A.,;, Pecoraro, V. L.,;, Armstrong, W. H.,;, Britt, R. D., J Am Chem Soc 2000, 122, 10926.
27. Peloguin, J. M.,;, Britt, R. D., Biochem Biophys Acta 2001, 1503, 96.
28. Britt, R. D.,;, Cambell, K. A.,;, Peloguin, J. M.,;, Gilchrist, M. L.,;, Aznar, C. P.,;, Dicus, M. M.,;, Robblee, J.,;, Messinger, J., Biochem Biophys Acta 2004, 1655, 158.
29. Umena, Y.,;, Kawakami, K.,;, Shen, J. R.,;, Kamiya, N., Nature 2011, 473, 55.
30. Kok, B.,;, Forbush, B.,;, McGloin, M., Photochem Photobiol 1970, 11, 457.
31. Noguchi, T., Phil Trans R Soc 2008, B363, 1189.
32. Petrie, S.,;, Stranger, R.,;, Pace, R. J., Angew Chem Int Ed Engl 2010, 49, 4233.
33. Kanda, K.,;, Yamanaka, S.,;, Saito, T.,;, Umena, Y.: Kawakami, K.,;, Shen, J. -R.,;, Kamiya, N.,;, Okumura, M.,;, Nakamura, H.,;, Yamaguchi, K., Chem Phys Lett 2011, 506, 98.
34. Zheng, M.,;, Dismukes, G. C.,; Inorg Chem 1996, 35, 3307.
35. Ruettinger, W.,;, Dismukes, G. C., Chem Rev 1997, 96, 1.
36. Yano, J.,;, Kern, J.,;, Sauer, K.,;, Latimer, M. J.,;, Pushkar, Y.,;, Biesiadka, J.,;, Loll, B.,;, Saenger, W.,;, Messinger, J.,;, Zouni, A.,;, Yachandra, V. K., Science 2006, 314, 821.
37. Barber, J.,;, Murray, J. W., Phil Trans R Soc 2008, B363, 1129.
38. Siegbahn, P. E. M., Chem Eur J 2006, 12, 9217.
39. Siegbahn, P. E. M., Proc R Soc 2008, 363, 1221.
40. Siegbahn, P.E. M., Chem Eur J 2008, 27, 8290.
41. Siegbahn, P. E. M., J Chem Soc Dalton 2009, 5832.
42. Siegbahn, P. E. M., Acc Chem Res 2009, 42, 1871.
43. McEvay, J. P.,;, Brudvig, G. W., Phys Chem Chem Phys 2005, 6, 4754.
44. Sproviero, E. M.,;, Gascon, J. A.,;, McEvoy, J. P.,;, Brudvig, G. W.,;, Batista, V. S. J., Inorg Biochem 2006, 100, 786.
45. Sprovierro, E. M.,;, Gascon, J. A.,;, McEvoy, J. P.,;, Brudvig, G. W.,;, Batista, V. S., Coord Chem Rev 2008, 252, 395.
46. Sprovierro, E. M.,;, McEvoy, J. P.,;, Gascon, J. A.,;, Brudvig, G. W.,;, Batista, V. S., Photosynth Res 2008, 97, 91.
47. Sprovierro, E. M.,;, Gascon, J. A.,;, McEvoy, J. P.,;, Brudvig, G. W.,;, Batista, V. S., J Am Chem Soc 2008, 130, 3428.
48. Petrie, S.,;, Stranger, R.,;, Pace, R. J., Chem Eur J 2007, 13, 5082.
49. Petrie, S.,;, Stranger, R.,;, Pace, R. J., Chem Eur J 2008, 14, 548.
50. Pantazis, D. A.,;, Olio, M.,;, Petrenko, T.,;, Zion, S.,;, Lubitz, W.,;, Messinger, J.,;, Neese, F., Phys Chem Chem Phys 2009, 11, 6788
51. Pantazis, D. A.,;, Krewald, V.,;, Orio, M.,;, Neese, F. J. C. S., Dalton Trans 2010, 39, 4959.
52. Schinzel, S.,;, Schraut, J.,;, Arbuznikov, A. V.,;, Siegbahn, P. E. M.,;, Kaupp, M., Chem Eur J 2010, 16, 10424.
53. Yamaguchi, K.,;, Shoji, M.,;, Saito, T.,;, Isobe, H.,;, Nishihara, S.,;, Koizumi, K.,;, Yamada, S.,;, Kawakami, T.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Okumura, M., 2010, 110, 3101.
54. Yamaguchi, K.,;, Takahara, Y.,;, Fueno, T,. In Applied Quantum Chemistry;, V. H. Smith, et al., Eds.; Reidel: Boston, 1986; p 155.
55. Yamaguchi, K.,;, Tsunekawa, T.,;, Toyoda, Y.,;, Fueno, T., Chem Phys Lett 1988, 143, 371.
56. Yamaguchi, K,. In Self-Consistent Field Theory and Applications;, Carbo, R.,;, Klobuskowski, G., Eds.; Elsevier Scientific Pub: Amsterdam, 1990; p 727.
57. Yamanaka, S.,;, Kawakami, T.,;, Nagao, H.,;, Yamaguchi, K., Chem Phys Lett 1994, 231, 25.
58. Soda, T.,;, Kitagawa, Y.,;, Onishi, T.,;, Takano, Y.,;, Shigeta, Y.,;, Nagao, H.,;, Yoshioka, Y., Chem Phys Lett 2000, 319, 223.
59. Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Kawakami, T.,;, Yamanaka, S.,;, Okumura, M.,;, Yamaguchi, K., Chem Phys Lett 2006, 432, 343.
60. Cizek, J.,;, Paldus, J., J Chem Phys 1967, 47, 3976.
61. Fukutome, H., Prog Theor Phys 1968, 40, 998.
62. Yamaguchi, K., Chem Phys Lett 1975, 33, 330.
63. Yamguchi, K., Chem Phys Lett 1975, 35, 230.
64. Yamaguchi, K., Chem Phys Lett 1979, 66, 395.
65. Yamaguchi, K., Chem. Phys. Lett, 1979, 68, 477.
66. Parr, R. G.,;, Yang, Y,. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
67. Norman, J. G., Jr.,; Jackels, S. C. J Am Chem Soc 1975, 97, 3833.
68. Norman, J. G. Jr.,;, Ryan, P. B.,;, Noodleman, L., J Am Chem Soc 1980, 102, 4279.
69. Aizman, A.,;, Case, D. A., J Am Chem Soc 1982, 104, 3269.
70. Noodleman, L.,;, Baerends, E. J., J Am Chem Soc 1984, 106, 2316.
71. Becke, A., J Chem Phys 1993, 98, 5648.
72. Yamaguchi, K.,;, Yamanaka, S.,;, Nishino, M.,;, Takano, Y.,;, Kitagawa, Y.,;, Nagao, H.,;, Yoshioka, Y., Theor Chem Acc 1999, 102, 328.
73. Nagao, H.,;, Nishino, M.,;, Shigeta, Y.,;, Soda, T.,;, Kitgawa, Y.,;, Onishi, T.,;, Yoshioka, Y.,;, Yamaguchi, K., Coord Chem Rev 2000, 198, 265.
74. Yamanaka, S.,;, Takeda, R.,;, Yamaguchi, K., Polyhedron 2003, 22, 2013.
75. Yamanaka, S.,;, Yamaguchi, K., Bull Chem Soc Jpn 2004, 77, 1269.
76. Kawakami, K.,;, Takeda, R.,;, Nishihara, S.,;, Saito, T.,;, Shoji, M.,;, Yamada, S.,;, Yamanaka, S.,;, Kitagawa, Y.,;, Okumura, M.,;, Yamaguchi, K., J Phys Chem 2009, 113, 15281.
77. Schmidt, M.W.,;, Baldridge, K.K.,;, Boatz, J.A.,;, Elbert, S.T.,;, Gordon, M.S.,;, Jensen, J.H.,;, Koseki, S.,;, Matsunaga, N.,;, Nguyen, K. A.,;, Su, S.,;, Windus, T.L.,;, Dupuis, M.,;, Montgomery, J. A., J Comput Chem 1993, 14, 1347.
78. Isobe, H.,;, Soda, T.,;, Kitagawa, Y.,;, Takano, Y.,;, Kawakami, T.,;, Yoshioka, Y.,;, Yamaguchi, K., Int J Quant Chem 2001, 85, 34.
79. Koizumi, K.,;, Shoji, M.,;, Nishiyama, Y.,;, Maruno, Y.,;, Kitagawa, Y.,;, Soda, K.,;, Yamanaka, S.,;, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem 2004, 100, 943.
80. Yamanaka, S.,;, Nishihara, S.,;, Nakata, K.,;, Yonezawa, Y.,;, Kitagawa, Y.,;, Kawakami, T.,;, Okumura, M.,;, Takada, T.,;, Nakamura, H.,;, Yamaguchi, K,. In Recent Progress in Coupled Cluster Methods;, Carsky, P., et al., Eds.; Springer: Heiderberg, 2010; p 621.
81. Saito, T.,;, Nishihara, S.,;, Yamanaka, S.,;, Kitagawa, Y.,;, Kawakami, T.,;, Okumura, M.,;, Yamaguchi, K., Mol Phys 2010, 108, 2533.
82. Nishihara, S.,;, Saito, T.,;, Yamanaka, S.,;, Kitagawa, Y.,;, Kawakami, T.,;, Okumura, M.,;, Yamaguchi, K., Mol Phys 2010, 108, 2559.
83. Zein, S.,;, Kulik, L. V.,;, Yano, J.,;, Kern, J.,;, Pushkar, Y.,;, Zouni, A.,;, Yachandra, V. K.,;, Libitz, W.,;, Neese, F.,;, Messinger, J., Phil Trans R Soc B 2008, 363, 1167.
84. Yachandra, V. K.,;, DeRose, V. J.,;, Latimer, M. J.,;, Mukerrji, I.,;, Sauer, K.,;, Klein, M. P., Science 1993, 260, 675.
85. Yachandra, V. K., Philos Trans R Soc London Ser 2002, B357, 1347
86. Kimura, Y.,;, Mizusawa, N.: Yamanari, T.,;, Ishii, A.,;, Ono, T. A., J Biol Chem 2004, 280, 2078.
87. Andereasson, L. E.,;, Vass, I.,;, Styring, S., Biochim Biophys Acta 1995, 1230, 155.
88. Boussac, A.,;, Zimmermann, J. L.,;, Rutherford, A. W., Biochemistry 1989, 28, 8984.
89. Lydakis-Simantiris, N.,;, Dorlet, P.,;, Ghanotakis, D. F.,;, Babcock, G. T., Biochemistry 1998, 37, 6427.
90. Goussias, C.,;, Boussac, A.,;, Rutherford, A. W., Phil Trans R Soc London 2002, B357, 1369.
91. Renger, G., Biochim Biophys Acta 2001, 1503, 210.
92. Junge, W.,;, Haumann, M.,;, Ahlbrink, R.,;, Mulkidjanian, A.,;, Clausen, J., Phil Trans R Soc London, 2002, B357, 1407.
93. Ishikita, H.,;, Saenger, W.,;, Loll, B.,;, Biesiadka, J.,;, Knapp, E.-W., Biochemistry 2006, 45, 2063.
94. Meyer, J. T.,;, Huynh, M. H. V.,;, Thorp, H. H., Angew Chem Int Ed Engl 2007, 46, 5284.
95. Clausen, J.,;, Junge, W., Nature 2004, 430, 480.
96. Isobe, H.,;, Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Kuramitzu, S.,;, Yamaguchi, K., Polyhedron 2005, 24, 2767.
97. Yamaguchi, K.,;, Yamanaka, S.,;, Isobe, H.,;, Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Kawakami, T.,;, Okumura, M., Polyhedron 2007, 26, 2216.
98. th International Congress on Photosynthesis (in press).
99. Yamanaka, S.,;, Isobe, H.,;, Kanda, K.,;, Saito, T.,;, Umena, Y.,;, Kawakami, K.,;, Shen, J. -R.,;, Kamiya, K.,;, Okumura, M.,;, Nakamura, H.,;, Yamaguchi, K., Chem Phys Lett 2011, 511, 138.
100. Saito, T., et al. Int J Quant Chem (in press).