[1]
|
Kok, B., Forbush, B. and McGloin, M. (1970) Cooperation changes in photosynthetic O2 evolution-I. A linear four step mechanism. Photochemistry and Photobiology, 11, 457-475.
doi:10.1111/j.1751-1097.1970.tb06017.x
|
[2]
|
Ferreira, K.N., Iverson, T.M., Maghlaoui, K., Barber, J. and Iwata, S. (2004) Architecture of the photosynthetic oxygen-evolving center. Science, 303, 1831-1838.
doi:10.1126/science.1093087
|
[3]
|
Loll, B., Kern, J., Saenger, W., Zouni, A. and Biesiadka, J. (2005) Towards complete cofactor arrangement in the 3.0 A resolution structure of photosystem II. Nature, 438, 1040-1044. doi:10.1038/nature04224
|
[4]
|
Yano, J., Kern, J., Sauer, K., Latimer, M.J., Pushkar, Y., Biesiadka, J., Loll, B., Saenger, W., Messinger, J., Zouni, A. and Yachandra, V.K. (2006) Where water is oxidized to dioxygen: Structure of the photosynthetic Mn4Ca cluster. Science, 314, 821-825.
doi:10.1126/science.1128186
|
[5]
|
Umena, Y., Kawakami, K., Shen, J.-R. and Kamiya, N. (2010) Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 A. Nature, 473, 55-60.
doi:10.1038/nature09913
|
[6]
|
Robblee, J.H., Messinger, J., Cino, R.M., McFarlane, K.L., Fernandez, C., Pizzaro, S.A., Sauer, K. and Yachandra, V.K. (2002) The Mn cluster in the S0 state of the oxygenevolveing complex of photosystem II studied by EXAFS spectroscopy: Are there three di-μ-oxo-bridged Mn2 moieties in the tetranuclear Mn complex? Journal of the American Chemical Society, 124, 7459-7471.
doi:10.1021/ja011621a
|
[7]
|
Biesiadka, J., Loll, B., Kern, J., Irrgang, K.-D. and Zouni, A. (2004) Crystal structure of cyanobacterial photosystem II at 3.2 A resolution: A close look at the Mn-cluster. Physical Chemistry Chemical Physics, 6, 4733-4736.
doi:10.1039/b406989g
|
[8]
|
Yano, J., Pushkar, Y., Glatzel, P., Lewis A., Sauer, K., Messinger, J., Bergmann, U. and Yachandra, V.K. (2005) Highresolution Mn EXAFS of the oxygen-evolving complex in photosystem II: Structural implications for the Mn4Ca cluster. Journal of the American Chemical Society, 127, 14974-14975. doi:10.1021/ja054873a
|
[9]
|
Debus R.J., Strickler M.A., Walker, L.M. and Hillier, W. (2005) No evidence from FTIR difference spectroscopy that asparatate-170 of the D1 polypeptide ligates a Manganese ion that undergoes oxidation during the S0 to S1, S1 to S2, or S2 to S3 transition in photosystem II. Biochemistry, 44, 1367-1374. doi:10.1021/bi047558u
|
[10]
|
Ono, T.-A., Noguchi, T., Inoue, Y., Kusunoki, M., Matsushita, T. and Oyanagi H. (1992) X-ray detection of the period-four cycling of the manganese cluster in photosynthetic water oxidizing enzyme. Science, 258, 1335-1337.
doi:10.1126/science.258.5086.1335
|
[11]
|
Roelofs, T.A., Liang, W.C., Latimer, M.J., Cinco, R.M., Rompel, A., Andrews, J.C., Sauer, K., Yachandra, V.K. and Klein, M.P. (1996) Oxidation states of the manganese cluster during the flash-induced S-state cycle of the photosynthetic oxygen-evolving complex. Proceedings of the National Academy of Sciences of the United States of America, 93, 3335-3340. doi:10.1073/pnas.93.8.3335
|
[12]
|
Ahrling, K.A., Peterson, S. and Styring, S. (1997) An oscillating manganese electron paramagnetic resonance signal from the S0 state of the oxygen evolving complex in photosystem II. Biochemistry, 36, 13148-13152.
doi:10.1021/bi971815w
|
[13]
|
Messinger, J., Robblee, J.H., Yu, W.O., Sauer, K., Yachandra, V.K. and Klein, M.P. (1997) The S0 state of the oxygen-evolving complex in photosystem II is paramagnetic: Detection of an EPR multiline signal. Journal of the American Chemical Society, 119, 11349-11350.
doi:10.1021/ja972696a
|
[14]
|
Iuzzolino, L., Dittmer, J., D?rner, W., Meyer-Klaucke, W. and Dau, H. (1998) X-ray absorption spectroscopy on layered photosystem II membrane particles suggests manganese-centered oxidation of the oxygen-evolving complex for the S0-S1, S1-S2, and S2-S3 transitions of the water oxidation cycle. Biochemistry, 37, 17112-17119.
doi:10.1021/bi9817360
|
[15]
|
Messinger, J., Robblee, J.H., Bergmann, U., Iuzzolino, L., Dorner, W., Meyer-Klaucke, W., Sole, V.A., Fernandez, C., Glatzel, H., Visser, R.M., Cinco, R.M., McFarlane, K.L., Bellacchio, E., Pizarro, S.A., Cramer, S.P., Sauer, K., Klein, M.P. and Yachandra, V.K. (2001) Absence of Mn-centered oxidation in the S2 → S3 transition: implications for the mechanism of photosynthetic water oxidation. Journal of the American Chemical Society, 123, 7804-7820.
doi:10.1021/ja004307+
|
[16]
|
Kulik, L.V., Epel, B., Lubitz, W. and Messinger, J. (2005) 55Mn pulse ENDOR at 34 GHz of the S0 and S2 states of the oxygen-evolving complex in photosystem II. Journal of the American Chemical Society, 127, 2392-2393.
doi:10.1021/ja043012j
|
[17]
|
Hallahan, B.J., Nugent, J.H., Warden, J. T. and Evans, M.C. (1992) Investigation of the origin of the “S3” EPR signal from the oxygen-evolving complex of photosystem 2: The role of tyrosine Z. Biochemistry, 31, 4562-4573.
doi:10.1021/bi00134a005
|
[18]
|
Yachandra, V.K., Sauer, K. and Klein, M.P. (1996) Manganese cluster in photosynthesis: Where plants oxidize water to dioxygen. Chemical Reviews, 96, 2927-2950.
doi:10.1021/cr950052k
|
[19]
|
Dau, H., Iuzzolino, L. and Dittmer, J. (2001) The tetra-manganese complex of photosystem II during its redox cycle—X-ray absorption results and mechanistic implications. Biochimica et Biophysica Acta, 1503, 24-39.
doi:10.1016/S0005-2728(00)00230-9
|
[20]
|
Robblee, J. H., Cinco, R. M. and Yachandra, V. K. (2001) X-ray spectroscopy-based structure of the Mn cluster and mechanism of photosynthetic oxygen evolution. Biochimica et Biophysica Acta, 2001, 1503, 7-23.
doi:10.1016/S0005-2728(00)00217-6
|
[21]
|
Dau, H., Liebisch, M. and Haumann, M. (2003) X-ray absorption spectroscopy to analyze nuclear geometry and electronic structure of biological metal centers—Potential and questions examined with special focus on the tetra-nuclear manganese complex of oxygenic photosynthesis. Analytical and Bioanalytical Chemistry, 376, 562-583.
doi:10.1007/s00216-003-1982-2
|
[22]
|
Dau, H. and Haumann, M. (2008) The manganese complex of photosystem II in its reaction cycle—Basic framework and possible realization at the atomic level. Coordination Chemistry Reviews, 252, 273-295.
doi:10.1016/j.ccr.2007.09.001
|
[23]
|
Goodson, P.A., Glerup, J., Hodgson, D.J., Michelsen, K. and Pedersen, E. (1990) Binuclear bis(μ-oxo)dimanganese (III,IV) and -(IV,IV) complexes with N,N’-bis(2-prydidylmethyl)-1, 2-ethanediamine. Inorganic Chemistry, 29, 503-508.
doi:10.1021/ic00328a034
|
[24]
|
Pal, S., Gohdes, J.W., Wilisch, W.C.A. and Armstrong, W. H. (1992) Synthesis, structure, and properties of a complex that consists of an [Mn2O2(O2CCH3)]2+ core and a spanning hexadentate ligand. Inorganic Chemistry, 31, 713-716.
doi:10.1021/ic00030a036
|
[25]
|
Larson, E., Haddy, A., Kirk, M.L., Sands, R.H., Hatfield, W.E. and Pecoraro, V.L. (1992) The asymmetric mixedvalent complex [Mn(2-OH-3,5-Cl2-SALPN]2ClO4 shows a temperature-dependent interconversion between g = 2 mutiline and low-field EPR signals. Journal of the American Chemical Society, 114, 6263-6265.
doi:10.1021/ja00041a065
|
[26]
|
Manchanda, R., Brudvig, G.W., de Gala, S. and Crabtree, R.H. (1994) Improved syntheses and structure of
[MnIII MnIV(O)2(phen)4](Cl4)3?2CH3COOH?2H2O. Inorganic Chemistry, 33, 5157-5160. doi:10.1021/ic00100a049
|
[27]
|
Baldwin, M.J., Stemmler, T.L., Riggs-Gelasco, P.J., Kirk, M.L., Penner-Hahn, J.E. and Pecoraro, V.L. (1994) Structural and magnetic effects of successive protonations of oxo bridges in high-valent manganese dimmers. Journal of the American Chemical Society, 116, 11349-11356.
doi:10.1021/ja00104a014
|
[28]
|
Jensen, A.F., Su, Z., Hansen, N.K. and Larsen, F. K. (1995) X-ray diffraction study of the correlation between electrostatic potential and K-absorption edge energy in a
bis(μ-oxo)Mn(III)-Mn(IV) dimer. Inorganic Chemistry, 34, 4244-4252. doi:10.1021/ic00120a033
|
[29]
|
Pal, S., Olmstead, M. M. and Armstrong, W. H. (1995) Syntheses, structures, and properties of
[Mn2(μ-O)2(μ-O2CCH3)(fac-bpea)2](ClO4)2 and two halideligated dioxobridged dimmers derived therefrom:
[Mn2(μ-O)2X2(merbpea)2](ClO4)2 (X = F, Cl). Inorganic Chemistry, 34, 4708-4715. doi:10.1021/ic00123a002
|
[30]
|
Frapart, Y.-F., Boussac, A., Albach, R., Anxolabéhère-Mallart, E., Delroisse, M., Verlhac, J., Blondin, G., Girerd, J., Guilhem, J., Cesario, M., Rutherford, A.W. and Lexa, D. (1996) Chemical modeling of the oxygen-evolving center in plants. Synthesis, Structure and electronic and redox properties of a new mixed valence Mn-oxo cluster: [Mn2III,IVO2(bisimMe2en)2]3+ (bisimMe2en = N,N’-dimethylN,N’-bis(imidazol-4-ylmetyl)ethane-1,2-diamine).
EPR detection of an imidazole radical induced by UV irradiation at
|
[31]
|
Horner, O., Charlot, M., Boussac, A., Anxolabéhère-Mallart, E., Tchertanov, L., Guilhem, J. and Girerd, J. (1998) Synthesis, Structure, electronic, redox, and magnetic properties of a new mixed-valent Mn-oxo cluster:
[Mn2III,IVO2 (N,Nbispicen)2]3+ (N,Nbispicen = N,N-bis(2pyridylmethyl)-1,2-diamino-ethane). European Journal of Inorganic Chemistry, 721-727.
doi:10.1002/(SICI)1099-0682(199806)1998:6<721::AID-EJIC721>3.0.CO;2-H
|
[32]
|
Sch?fer, K., Bittl, R., Zweygart, W., Lendzian, F., Haselhorst, G., Weyhermüller, T., Wieghardt, K. and Lubitz, W. (1998) Electronic structure of antiferromagnetically coupled dinuclear manganese (MnIIIMnIV) complexes studied by magnetic resonance techniques. Journal of the American Chemical Society, 120, 13104-13120. doi:10.1021/ja9827548
|
[33]
|
Horner, O., Anxolabéhère-Mallart, E., Charlot, M., Tchertanov, L., Guilhem, J., Mattioli, T.A., Boussac, A. and Girerd, J. (1999) A new manganese dinuclear complex with phenolate ligands and a single unsupported oxo bridge. Storage of two positive charges within less than 500 mV. Relevance to photosynthesis. Inorganic Chemistry, 38, 12221232. doi:10.1021/ic980832m
|
[34]
|
Kirby, J.A., Robertson, A.S., Smith, J.P., Thompson, A.C., Cooper, S.R. and Klein, M.P. (1981) State of manganese in the photosynthetic apparatus. 1. Extended X-ray absorption fine structure studies on Chloroplasts and di-μ-oxo-bridged dimanganese model compounds. Journal of the American Chemical Society, 103, 5529-5537.
doi:10.1021/ja00408a042
|
[35]
|
Penner-Hahn, J.E., Fronko, R.M., Pecoraro, V.L., Yocum, C.F., Betts, S.D. and Bowlby, N.R. (1990) Structural characterization of the manganese sites in the photosynthetic oxygen-evolving complex using X-ray absorption spectroscopy. Journal of the American Chemical Society, 1990, 112, 2549-2557. doi:10.1021/ja00163a011
|
[36]
|
Dismukes, G.C. and Siderer, Y. (1981) Intermediates of a polynuclear manganese center involved in photosynthetic oxidation of water. Proceedings of the National Academy of Sciences of the United States of America, 78, 274-278.
doi:10.1073/pnas.78.1.274
|
[37]
|
Zhao, X.G., Richardson, W.H., Chen, J.-L., Li, J., Noodleman, L., Tsai, H.-L. and Hendrickson, D.N. (1997) Density functional calculations of electronic structure, charge distribution, and spin coupling in manganese-oxo dimer complexes. Inorganic Chemistry, 36, 1198-1217.
doi:10.1021/ic9514307
|
[38]
|
Soda, T., Kitagawa, Y., Onishi, T., Takano, Y., Shigeta, Y., Nagao, H., Yoshioka, Y. and Yamaguchi, K. (2000) Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex: Comparison of brokensymmetry approaches. Chemical Physics Letters, 319, 223-230. doi:10.1016/S0009-2614(00)00166-4
|
[39]
|
Delfs, C.D. and Stranger, R. (2001) Oxidation state dependence of the geometry, electronic structure, and magnetic coupling mixed oxoand carboxylato-bridged manganese dimmers. Inorganic Chemistry, 40, 3061-3076.
doi:10.1021/ic0008767
|
[40]
|
Sproviero, E.M., Gascon, J.A., McEvoy, J.P., Brudvig, G.W. and Batista, V.S. (2006) Characterization of synthetic oxomanganese complexes and the inorganic core of the O2evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory. Journal of Inorganic Biochemistry, 100, 786-800. doi:10.1016/j.jinorgbio.2006.01.017
|
[41]
|
Hasegawa, K. and Ono, T. (2006) Vibrational analyses of di-μ-oxo-bridged manganese dimers based on density functional theory calculations. Theoretical evaluation of Mn-O vibrations of the Mn-O cluster core for photosynthetic oxygen-evolving complex. Bulletin of the Chemical Society of Japan, 79, 1025-1031.
doi:10.1246/bcsj.79.1025
|
[42]
|
Ruiz-García, R., Pardo, E., Mu?oz, M.C. and Cano, J. (2007) High valent bis(oxo)-bridged dinuclear manganese oxamates: synthesis, crystal structures, magnetic properties, and electronic structure calculations of bis(μ-oxo)dimanganese(IV) complexes with binucleating o-phenylenedioxamate ligand. Inorganica Chimica Acta, 360, 221-232.
|
[43]
|
Orio, M., Pantazis, D.A., Petrenko, T. and Neese, F. (2009) Magnetic and spectroscopic properties of mixed valence manganese (III,IV) dimers: A sysnthetic study using broken symmetry density functional theory. Inorganic Chemistry, 48, 7251-7260. doi:10.1021/ic9005899
|
[44]
|
McGrady, J.E. and Stranger, R. (1997) Redox-induced changes in the geometry and electronic structure of di-μoxo-bridged manganese dimers. Journal of the American Chemical Society, 119, 8512-8522.
doi:10.1021/ja964360r
|
[45]
|
McGrady, J.E. and Stranger, R. (1999) Redox-induced formation and cleavage of O-O and bonds in a peroxobridged manganese dimer: A density functional study. Inorganic Chemistry, 38, 550-558.
doi:10.1021/ic981253k
|
[46]
|
Delfs, C.D. and Stranger, R. (2003) Investigating the stability of the peroxide bridge in (μ-oxo)and bis(μ-oxo)manganese clusters. Inorganic Chemistry, 2003, 42, 2495-2503.
doi:10.1021/ic0205740
|
[47]
|
Petrie, S. and Stranger, R. (2004) On the mechanism of dioxygen formation from a di-μ-oxo-bridged manganese dinuclear complex. Inorganic Chemistry, 43, 5237-5244.
doi:10.1021/ic049967k
|
[48]
|
Mitani, M., Wakamatsu, Y., Katsurada, T. and Yoshioka, Y. (2006) Density functional study on geometrical features and electronic structures of di-μ-oxo bridged
[Mn2O2(H2O)8]q+ with Mn(II), Mn(III), and Mn(IV). The Journal of Physical Chemistry A, 110, 13895-13914.
doi:10.1021/jp0571877
|
[49]
|
Katsuda, M., Hishikawa, E., Mitani, M. and Yoshioka, Y. (2010) Theoretical study of electronic structures of
[(H2O)3(O-)Mn(m-oxo)2Mn(OH2)4]q+ (q = 2 or 3) with Mn-O bond. Physical Chemistry Chemical Physics, 12, 2730-2739. doi:10.1039/b914793d
|
[50]
|
Proserpio, D.M., Hoffmann, R. and Dismukes, G.C. (1992) Molecular mechanism of photosynthetic oxygen evolution: A theoretical approach. Journal of the American Chemical Society, 1992, 114, 4374-4382.
doi:10.1021/ja00037a052
|
[51]
|
Becke, A.D. (1993) Density—Functional thermochemistry III. The role of exact exchange. Journal of Chemical Physics, 98, 5648-5652. doi:10.1063/1.464913
|
[52]
|
Lee, C., Yang, W. and Parr, R.G. (1988) Development of Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 37, 785-789.
doi:10.1103/PhysRevB.37.785
|
[53]
|
Sch?fer, A., Horn, H. and Ahlrichs, R. (1992) Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J. Chem. Phys., 97, 2571-2577. doi:10.1063/1.463096
|
[54]
|
Hariharan, P.C. and Pople, J.A. (1973) The influence of polarization functions on molecular orbital hydrogenation energies. Theorefica Chimica Acta, 28, 213-222.
doi:10.1007/BF00533485
|
[55]
|
Sch?fer, A., Huber, C. and Ahlrichs, R. (1994) Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. Journal of Chemical Physics, 1994, 100, 5829-5835. doi:10.1063/1.467146
|
[56]
|
Gaussian 03, Revision B.05, Frisch, M.J., et al., Gaussian Inc., Pittsburgh, 2003.
|
[57]
|
Amos, A.T. and Hall, G.G. (1961) Single determinant wave functions. Proceedings of the Royal Society of London, 263, 483-493. doi:10.1098/rspa.1961.0175
|
[58]
|
Liu, S. (2007) On the relationship between densities of Shannon entropy and Fisher information for atoms and molecules. Journal of Chemical Physics, 126, 1-3.
doi:10.1063/1.2741244
|
[59]
|
Mohajeri, A. and Alipour, M. (2009) Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules. Physical Chemistry, 360, 132-136.
doi:10.1016/j.chemphys.2009.04.016
|
[60]
|
Boussac, A., Sugiura, M., Rutherford, A.W. and Dorlet, P. (2009) Complete EPR spectrum of the S3-state of the oxygen-evolving photsystem II. Journal of the American Chemical Society, 131, 5050-5051. doi:10.1021/ja900680t
|
[61]
|
Milikisiyants, S., Chatterjee, R., Weyers, A., Meenaghan, A., Coates, C. and Lakshmi, K.V. (2010) Ligand environment of the S2 state of photosystem II: A study of the hyperfine interactions of the tetranuclear manganese cluster by 2D 14N HYSCORE spectroscopy. Journal of Physical Chemistry B, 114, 10905-10911.
doi:10.1021/jp1061623
|
[62]
|
Ichino, T., Yamaguchi, Y. and Yoshioka, Y. (2012) Chemistry Letters, 41, 18-20. doi:10.1246/cl.2012.18
|