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ABSTRACTQM(UB3LYP)/MM(AMBER) calculations were performed for the locations of the transition structure (TS) of the oxygen–oxygen (O–O) bond formation in the S4 state of the oxygen-evolving complex (OEC) of photosystem II (PSII). The natural orbital (NO) analysis of the broken-symmetry (BS) solutions was also performed to elucidate the nature of the chemical bonds at TS on the basis of several chemical indices defined by the occupation numbers of NO. The computational results revealed a concerted bond switching (CBS) mechanism for the oxygen–oxygen bond formation coupled with the one-electron transfer (OET) for water oxidation in OEC of PSII. The orbital interaction between the σ-HOMO of the Mn(IV)4–O(5) bond and the π*-LUMO of the Mn(V)1=O(6) bond plays an important role for the concerted O–O bond formation for water oxidation in the CaMn4O6 cluster of OEC of PSII. One electron transfer (OET) from the π-HOMO of the Mn(V)1=O(6) bond to the σ*-LUMO of the Mn(IV)4–O(5) bond occurs for the formation of electron transfer diradical, where the generated anion radical [Mn(IV)4–O(5)]-? part is relaxed to the ?Mn(III)4?…?O(5)- structure and the cation radical [O(6)=Mn(V)1]+ ? part is relaxed to the +O(6)–Mn(IV)1? structure because of the charge-spin separation for the electron-and hole-doped Mn–oxo bonds. Therefore, the local spins are responsible for the one-electron reductions of Mn(IV)4->Mn(III)4 and Mn(V)1->Mn(IV)1. On the other hand, the O(5)- and O(6)+ sites generated undergo the O–O bond formation in the CaMn4O6 cluster. The Ca(II) ion in the cubane- skeleton of the CaMn4O6 cluster assists the above orbital interactions by the lowering of the orbital energy levels of π*-LUMO of Mn(V)1=O(6) and σ*-LUMO of Mn(IV)4–O(5), indicating an important role of its Lewis acidity. Present CBS mechanism for the O–O bond formation coupled with one electron reductions of the high-valent Mn ions is different from the conventional radical coupling (RC) and acid-base (AB) mechanisms for water oxidation in artificial and native photosynthesis systems. The proton-coupled electron transfer (PC-OET) mechanism for the O–O bond formation is also touched in relation to the CBS-OET mechanism. 相似文献
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The structure, chemical composition, and magnetic properties of electrochemically deposited nanocrystalline Co-Ni-Fe films
were investigated using a number of techniques. A high saturation magnetic induction up to B
s
= 21 kG was attained. An enhancement of the saturation magnetization compared to the ideal anticipated one was revealed,
which correlated with the nonlinear behavior of the structural phase composition and lattice parameters with the change of
the composition.
The text was submitted by the authors in English. 相似文献
7.
Experimental data on the effect of thallium and sodium impurities on the lattice heat conductivity of PbTe at room temperature
are reported. Because the lattice of lead chalcogenides is strongly polarized near charged impurities, the effect of impurities
on the lattice heat conductivity depends substantially on their charge state. This property of the material has been used
to determine the charge state of the thallium impurity in PbTe. The results obtained argue for a model of quasi-local thallium-impurity
states which assumes low electron-correlation energy at an impurity center.
Fiz. Tverd. Tela (St. Petersburg) 40, 1206–1208 (July 1998) 相似文献
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The lidar equation for the vibrational backscattering of neodymium laser radiation and its harmonics by hydrogen molecules
is solved numerically. Inclined paths in the atmosphere are investigated with the aim of selecting the transmitter wavelength
for detecting the lowest concentrations of hydrogen.
Zh. Tekh. Fiz. 68, 20–22 (January 1998) 相似文献
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M. Georgelin A. Pocheau 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,4(2):169-174
The polycrystalline perovskitelike manganese oxides La1-xAxMnO (A = Na, and K, ) have been fabricated by sol-gel technique. For all the compositions explored in this work, the average manganese oxidation
state is practically constant, at for A = Na, and for A = K, respectively. A close relationship is confirmed to hold between the Curie temperature (Tc) and the bond distance of Mn-O. Results of magnetic measurements show that these materials can be utilized as suitable candidates
for magnetic refrigerants with wide applied temperature span, for their significant entropy change and the easily tuned Curie
temperature.
Received: 12 September 1997 / Revised: 18 December 1997 / Accepted: 21 January 1998 相似文献
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