Mechanism and energy diagram for O-O bond formation in the oxygen-evolving complex in photosystem II

Philosophical Transactions of the Royal Society B: Biological Sciences

Volumn 363, Issue 1494, 2008, Pages 1221-1228

  Siegbahn, Per E M ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

Density functional theory; Photosystem II; Spins; Transition state

Indexed keywords

CHEMICAL BONDING; ELECTRON; ELECTRON SPIN RESONANCE; ENERGY; EXPERIMENTAL STUDY; LIGAND; MANGANESE; OXYGEN; PHOTOSYNTHESIS; RADICAL;

EID: 38949203819     PISSN: 09628436     EISSN: None     Source Type: Journal    
DOI: 10.1098/rstb.2007.2218     Document Type: Article

References (21)

1. Becke, A. D. 1993 Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652. (doi:10.1063/1. 464913)
2. 2 transition: an isotope-edited FTIR study. Biochemistry 43, 3152-3166. (doi:10.1021/bi035915f)
3. Clausen, J. & Junge, W. 2004 Detection of an intermediate of photosynthetic water oxidation. Nature 430, 480-483. (doi:10.1038/nature02676)
4. Curtiss, L. A., Raghavachari, K., Trucks, G. W. & Pople, J. A. 1991 Gaussian-2 theory for molecular energies of 1st-row and 2nd-row compounds. J. Chem. Phys. 94, 7221-7230. (doi:10.1063/1.460205)
5. 3 transitions in photosystem II. Biochemistry 44, 1367-1373. (doi:10.1021/bi047558u)
6. Diner, B. A. 2001 Amino acid residues involved in the coordination and assembly of the manganese cluster of photosystem II. Proton-coupled electron transport of the redox-active tyrosines and its relationship to water oxidation. Biochim. Biophys. Acta. 1503, 147-163. (doi:10.1016/S0005- 2728(00)00220-6)
7. Ferreira, K. N., Iverson, T. M., Maghlaoui, K., Barber, J. & Iwata, S. 2004 Architecture of the photosynthetic oxygen evolving center. Science 303, 1831-1838. (doi:10.1126/science.1093087)
8. Frisch, M. J. et al. 2003 GAUSSIAN 03, revision B.03. Pittsburg, PA: Gaussian, Inc.
9. z in photosynthetic oxygen evolution. Photosynth. Res. 46, 177-184. (doi:10.1007/BF00020428)
10. Kerr, J. A. 1996 Handbook of chemistry and physics, 77th edn, pp. 9-51. Cleveland, OH: Chemical Rubber Company.
11. Loll, B., Kern, J., Saenger, W., Zouni, A. & Biesiadka, J. 2005 Towards complete cofactor arrangement in the 3.0 Å resolution structure of photosystem II. Nature 438, 1040-1044. (doi:10.1038/nature04224)
12. Lundberg, M. & Siegbahn, P. E. M. 2004 Theoretical investigations of structure and mechanism of the oxygen evolving complex in PSII. Phys. Chem. Chem. Phys. 6, 4772-4780. (doi:10.1039/b406552b)
13. Rappaport, F. & Lavergne, J. 2001 Coupling of electron and proton transfer in the photosynthetic water oxidase. Biochim. Biophys. Acta. 1503, 246-259. (doi:10.1016/S0005-2728(00)00228-0)
14. Schrödinger 1991-2003 JAGUAR 5.5. Portland, OR: Schrödinger, L.L.C.
15. 4-state of the oxygen evolving center in photosystem II. Chem. Eur. J. 12, 9217-9227. (doi:10.1002/chem.200600774)
16. Siegbahn, P. E. M. & Lundberg, M. 2005 The mechanism for dioxygen formation in PSII studied by quantum chemical methods. Photochem. Photobiol. Sci. 4, 1035-1043. (doi:10.1039/b506746b)
17. Siegbahn, P. E. M. & Lundberg, M. 2006 Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex. J. Inorg. Biochem. 100, 1035-1040. (doi:10.1016/j.jinorgbio.2006.02.007)
18. 2-evolving complex of photosystem II. J. Chem. Theor. Comput. 4, 1119-1134. (doi:10.1021/ct060018l)
19. Sproviero, E. M., Gascon, J. A., McEvoy, J. P., Brudvig, G. W. & Batista, V. 2007 Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. Curr. Opin. Struct. Biol. 17, 173-180. (doi:10.1016/j.sbi.2007.03.015)
20. 2 formation. Biochemistry 40, 7937-7945. (doi:10.1021/bi010679z) with corrections in Biochemistry, 42, 848.
21. 4Ca cluster. Science 314, 821-825. (doi:10.1126/science.1128186)