A theoretical study of the ion pair SN2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism

This paper is devoted to a detailed theoretical study of an ion pair S_N2 reaction LiNCO+CH₃F in the gas phase and in solution at the level of MP2(full)/6-31+G**//HF/6-31+G**. Two possible reaction mechanisms, inversion and retention, are discussed. There are eight possible reaction pathways. The inversion mechanism is more favorable no matter in the gas phase or in solution based on analyses of the transition structures. Methyl isocyanate should form preferentially in the gas phase and more stable methyl cyanate is the main product in solution. The retardation of the reaction in solvents was attributed to the difference in solvation in the separated reactants and in the transition state.     

Substructuring preconditioners for saddle-point problems arising from Maxwell's equations in three dimensions

This paper is concerned with the saddle-point problems arising from edge element discretizations of Maxwell's equations in a general three dimensional nonconvex polyhedral domain. A new augmented technique is first introduced to transform the problems into equivalent augmented saddle-point systems so that they can be solved by some existing preconditioned iterative methods. Then some substructuring preconditioners are proposed, with very simple coarse solvers, for the augmented saddle-point systems. With the preconditioners, the condition numbers of the preconditioned systems are nearly optimal; namely, they grow only as the logarithm of the ratio between the subdomain diameter and the finite element mesh size.

     

A Promising MoO_x-based Catalyst for n-Heptane Isomerization

The increasing demand for higher-octane gasoline and the regulations limiting the amount of aromatics in the fuel motivate the interest in catalytic isomerization of n-alkanes. In the last ten years, transition metal oxides or oxycarbides based on molybdenum or tungstate have attracted much attention due to their high activity and isomerization selectivity compared to the conventional bifunctional supported platinum catalyst and high resistance to sulphur and nitrogen catalyst poisons1-5. Ma…     

纳米氧化钛-乙二醇溶胶溶液的研究

选用了钛酸丁酯、硬脂酸和乙二醇作为表面活性剂，采用表面化学修饰和表面物理修饰2种方法修饰纳米氧化钛，然后分散在乙二醇溶剂中形成溶胶溶液．并通过红外光谱仪、紫外分光计、原子力显微镜，分析了表面化学修饰后的纳米氧化钛表面化学结构的变化，观测了纳米氧化钛溶胶在乙二醇溶剂中稳定性．试验结果表明表面活性剂与纳米氧化钛的表面的不饱和键之间形成了新的化学结构，粒子表面可能接枝上有机长链，提高了纳米粒子在溶剂中的相容性．表面化学修饰后的纳米氧化钛与乙二醇溶剂形成了较稳定的溶胶体系，而且纳米溶胶粒径较小．表面活性剂添加量与纳米粒子添加量控制在(1～1．2)：1时，可以获得纳米溶胶粒径较小，同时溶胶稳定性较好的纳米氧化钛-乙二醇溶胶体系．     

The preparation of 2-iodoamides from glucals and their further transformations into oxazolines

2-Deoxy-2-iodo-glycosylamides have been prepared from a variety of protected d-glucals by their reaction with N-iodosuccinimide and amides. Benzyl protected 2-iodoamides, when treated with sodium hydride and 15-crown-5, gave stable C1 N-linked 2-glycooxazolines as the major products. Silyl protected 2-iodoamides afforded the C1 O-linked 2-glycooxazolines; presumably by the rearrangement of unstable N-acylaziridine intermediates.     

我国存货准则与IAS2的比较与思考

我国已经颁布了新的存货准则,并于今年年初开始实施,这对于进一步规范企业存货的确认、计量和披露,提高会计信息的相关性和可靠性,完善我国会计准则体系,推动我国证券市场乃至整个社会主义市场经济的发展,将起到积极的作用.     

Structure of solid monolayers and multilayers of n -hexane on graphite

We present all-atom molecular dynamics simulations ofn-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules are observed to attain the perpendicular orientation at monolayer coverage. Dedicated to Professor C N R Rao on his 70th birthday     

Eph受体家族和Ephrin-A5在NSCLCs中上调表达及其临床意义

采用荧光实时定量PCR的方法在48个非小细胞肺癌组织以及配对的正常肺组织中检测Eph/ephrin 基因的mRNA水平.发现肺癌组织中EphB4, EphB3 和 ephrin-A5的表达水平与配对的正常肺组织相比分别上调了60%,81%和65%,并具有显著的统计学差异. 而且,统计学分析发现ephrin-A5的表达水平与肿瘤分型、转移、性别、吸烟以及诊断年龄等临床病理学参数之间存在显著的相关性.此外,EphA2的表达水平与肿瘤大小、家族遗传史以及诊断年龄之间也存在显著的相关性.总之,这些结果提示EphB4, EphA2, EphB3 和ephrin-A5 在肺癌的发生和发展过程中可能以一种单独或者协同的形式发挥作用.这些蛋白有可能成为研究和诊断肺癌的重要靶向基因.     

Effects of self evaluation on late ERP components

High-density event-related potentials (ERPs) were measured when participants were required to evaluate oneself, significant others (father and mother) and the most familiar public figures (Lei Feng and Jiang Qing) based on trait adjectives. There were three referential conditions and a non-referential control condition including self-evaluation (SE), significant other-evaluation (SOE), general other-evaluation (GOE), and semantic positivity-evaluation (SPE). The behavioral data showed that RTs to GOE condition were longer than the other three conditions. Scalp ERP analysis revealed that (1) SPE condition elicited a more negative N2 than SE condition, which was associated with inhibition of responses; (2) SE condition elicited a more positive P300 than SPE condition, which was an index of attention to self-relevant stimuli; (3) there was no difference on the amplitude and latency of P300 between SE and SOE conditions, which reflected that the concept of “self” included intimate others (e.g., father and mother) in Chinese culture.