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31.
ZHAO Shan-Rong CHEN Kai-Xian JIANG Hua-Liang WANG Qin-Mi JI Ru-YunShanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai China 《中国化学》1997,15(1):84-89
We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results. 相似文献
32.
采用固相反应法合成了单相的Ti_(1-x)(Hf_(0·919)Zr_(0·08))_xNiSn(x=0·00—0·15),并用放电等离子烧结方法制备出密实块体材料.研究了Hf和Zr同时在Ti位上的等电子合金化对Ti基半Heusler化合物热电性能的影响规律.结果表明:少量的Hf和微量的Zr在Ti位上的等电子合金化,显著地降低了体系的热导率κ,同时显著地提高了体系的Seebeck系数α.组成为Ti_(1-x)(Hf_(0·919)Zr_(0·08))_(0.15)NiSn的试样室温热导率为3·72W·m-1K-1,在700K时ZT值达到最大为0·56.与三元TiNiSn相比,在相同温度下ZT值的提高率为190%—310%. 相似文献
33.
本文用密度泛函理论(DFT)的总能计算研究了一氧化碳和氢原子在Ni(111)表面上p(2×2)共吸附系统的原子结构和电子态,结果表明CO和H原子分别被吸附于两个对角p(1×1)元胞的hcp和fcc位置.以氢分子和CO分子作为能量参考点,总吸附能为2.81 eV,相应的共吸附表面功函数φ为6.28 eV.计算得到的C—O,C—Ni和H—Ni的键长分别是1.19?, 1.96?和 1.71?,并且CO分子以C原子处于hcp的谷位与金属衬底原子结合.衬底Ni(111)的最外两层的晶面间距在吸附后的相对变化分别是
关键词:
Fisher-Tropsch反应
催化作用
Ni(111) p(2×2)/(CO+H)
共吸附 相似文献
34.
Microwave-induced organic reaction enhancement (‘MORE’) chemistry technique (open vessel; controlled microwave energy to stay below the boiling point of the reaction mixture) was used for the N-formylation of aliphatic and aromatic amines and amino heterocycles with aq formic acid (80%) on a multiple gram scale in a few minutes. 相似文献
35.
P.A. Ramachandran 《Numerical Methods for Partial Differential Equations》2006,22(4):831-846
Time‐dependent differential equations can be solved using the concept of method of lines (MOL) together with the boundary element (BE) representation for the spatial linear part of the equation. The BE method alleviates the need for spatial discretization and casts the problem in an integral format. Hence errors associated with the numerical approximation of the spatial derivatives are totally eliminated. An element level local cubic approximation is used for the variable at each time step to facilitate the time marching and the nonlinear terms are represented in a semi‐implicit manner by a local linearization at each time step. The accuracy of the method has been illustrated on a number of test problems of engineering significance. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2006 相似文献
36.
Debendra K. Mohapatra Dhananjoy Mondal Mukund S. Chorghade Mukund K. Gurjar 《Tetrahedron letters》2006,47(52):9215-9219
The non-proteinogenic amino acid 3-hydroxy-4-methylproline (HMP) is an active constituent of some potent antimicrobials including echinocandins, nostopeptins, pneumocandins, sporiofungin and mulundocandins. A synthesis has been achieved in 10 steps with 29% overall yield; the Evans’ aldol reaction using Crimmins’ modified method was pivotal to the success of the strategy. 相似文献
37.
(S)-2-[2-(p-Tolylsulfinyl)phenyl]acetaldehyde reacts with different O-silylated ketenethioacetals in the presence of Yb(OTf)3 yielding β-hydroxythioesters in high yields and diastereoselectivities. The obtained compounds were readily transformed into β-hydroxyacids and their corresponding diols. These Mukaiyama aldol reactions are a direct evidence of the ability of the sulfinyl group to control 1,5- and 1,6-asymmetric induction processes. 相似文献
38.
GAO Jing ZHOU Xiaohua CHEN Xun Chongqing University Chemical Engineering Department Chongqing China 《Chinese Journal of Reactive Polymers》2006,(2)
1. INTRODUCTION In the process of coking plant, about 30%~35% sulfur is transformed to H2S and some other sulfide, which form impurity in coal gas together with NH3 and HCN. Only 0.1% H2S containing in air can lead to die, so it is very important to carry on desulphurization and decyanation with coal gas [1~3]. Currently desulphurization and decyanation craft technique have Dry Oxidation Technology, Wet Oxidation Technology and Liquid Absorption Technology [2] three main kinds. The… 相似文献
39.
B. Dubrulle F. Hersant 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(3):379-386
We generalize an analogy between rotating and stratified shear flows. This analogy is summarized in Table 1. We use this analogy
in the unstable case (centrifugally unstable flow vs. convection) to compute the torque in Taylor-Couette configuration, as a function of the Reynolds number. At low Reynolds
numbers, when most of the dissipation comes from the mean flow, we predict that the non-dimensional torque G = T/ν2
L, where L is the cylinder length, scales with Reynolds number R and gap width η, G = 1.46η3/2(1 - η)-7/4
R
3/2. At larger Reynolds number, velocity fluctuations become non-negligible in the dissipation. In these regimes, there is no
exact power law dependence the torque versus Reynolds. Instead, we obtain logarithmic corrections to the classical ultra-hard (exponent 2) regimes: G = 0.50
. These predictions are found to be in excellent agreement with avail-able experimental data. Predictions for scaling of velocity
fluctuations are also provided.
Received 7 June 2001 and Received in final form 7 December 2001 相似文献
40.
A practical access to alkyl- and aryl-substituted (E)-2-(azidomethyl)alkenoates and related azido compounds from the corresponding allylic bromides in aqueous acetone is described. An alternative method to obtain the starting bromides based on heterogeneous catalysis under mild conditions was also investigated. 相似文献