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1.
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
2.
磁性存储是最常用的大容量存储技术。其记录密度越来越高,发展也越来越快。通过对信息记录、读出和存储3个过程的分析,对硬磁盘记录、垂直磁记录和磁光记录的优缺点作了对比。指出了采用垂直记录模式、非晶结构合金薄膜或铁氧体薄膜介质是实现超高密度记录的方向,光辅助磁记录是很有希望的记录技术。还指出量子磁盘技术是未来极高密度记录的方向。 相似文献
3.
The finite-size corrections, central chargesc, and scaling dimensionsx of tricritical hard squares and critical hard hexagons are calculated analytically. This is achieved by solving the special functional equation or inversion identity satisfied by the commuting row transfer matrices of these lattice models at criticality. The results are expressed in terms of Rogers dilogarithms. For tricritical hard squares we obtainc=7/10,x=3/40, 1/5, 7/8, 6/5 and for hard hexagons we obtainc=4/5,x=2/15, 4/5, 17/15, 4/3, 9/5, in accord with the predictions of conformal and modular invariance. 相似文献
4.
5.
《Journal of Chemical Sciences》2005,117(5):525-531
The silicon atom may increase its coordination number to values greater than four, to form pentacoordinated compounds. It
has been observed experimentally that, in general, pentacoordinated compounds show greater reactivity than tetracoordinated
compounds. In this work, density functional theory is used to calculate the global softness and the condensed softness of
the silicon atom for SiH
n
F4−n
and SiH
n
F
5−n
1−
. The values obtained show that the global and condensed softness are greater in the pentacoordinated compounds than in the
tetracoordinated compounds, a result that explains the enhanced reactivity. If the results are analysed through a local version
of the hard and soft acids and bases principle, it is possible to suggest that in nucleophilic substitution reactions, soft
nucleophiles preferably react with SiH
n
F
5−n
1−
, and hard nucleophiles with SiH
n
F4−n
. 相似文献
6.
详细介绍了利用 Disk Manager2000对新硬盘进行安装及安装中盘符交错的问题。安装后如何对硬盘进行维护、分区等。其中介绍了重新分区、正确定位光驱盘符、不同盘之间的文件拷贝,以及怎样创建 For Dos 的启动盘。同时介绍了硬盘检测工具 Run SmartedFender 使用方法。 相似文献
7.
Munshi G. Mustafa 《Pramana》2006,66(4):669-687
We briefly introduce the thermal field theory within imaginary time formalism, the hard thermal loop perturbation theory and
some of its applications to the physics of the quark-gluon plasma, possibly created in relativistic heavy-ion collisions 相似文献
8.
F. D. Saccone C. E. Rodrí guez Torres F. H. S nchez O. Gutfleisch 《Physica B: Condensed Matter》2002,320(1-4):312-315
In the present work, a quantitative analysis of the phase compositions by Mössbauer effect spectroscopy of solid and conventional hydrogen disproportionated Pr13.7Fe80.3B6.0 and Pr13.7Fe63.5Co16.7Zr0.1B6.0 alloys was carried out. Significant amounts of intermediate borides t-Fe3B and Pr(Fe, Co)12B6 were detected after solid hydrogen disproportionation treatment in Pr13.7Fe80.3B6.0 and Pr13.7Fe63.5Co16.7Zr0.1B6.0 alloys, respectively. After conventional hydrogenation–disproportionation–desorption–recombination treatment these phases were not detected and in no case residual Pr2Fe14B-phase was found. It was observed that the amount of intermediate borides after disproportionation can be correlated with the degree of texture after recombination at various temperatures. 相似文献
9.
10.
Christian Erich Zybill Mahmoud Abdel-Hafiez Sami Allam Tharwat El Sherbini 《Progress in Solid State Chemistry》2007,35(2-4):469-480
Ferroelectric thin films form an equilibrium domain structure compatible with their respective crystallographic symmetry. In tetragonal (111) PZT, 90° domains prevail; in (pseudo-tetragonal) (100) SBT both 90° and 180° domains are present. The size of 90° domains has been measured for e.g., PZT as slabs of 15 nm width. Domain size is a result of stress minimization in the film during the paraelectric (PE) → ferroelectric (FE) transition. A precise and regular domain pattern for (111) PZT and (100) SBT films has been investigated in detail by TMSFM. Single domains can be addressed mechanically with the tip of an AFM. Such single domain switching corresponds to a data storage density of 200 Gbit/inch2. Applications of ferroelectric and high- paraelectric materials for e.g., non-volatile data storage replacing DRAM devices or as sensors in infrared cameras are increasingly becoming popular. 相似文献