A computational study into the reactivity of epichlorohydrin and epibromohydrin under basic conditions in the gas phase and solution

Ab initio molecular orbital calculations were carried out on epibromohydrin (EBH) and epichlorohydrin (ECH) in an attempt to elucidate their reactivity with respect to a hard nucleophile, hydroxide. These systems were modeled in both the gas phase and a polar solvent under basic conditions. In the gas phase, it was determined that a direct displacement mechanism (nucleophilic attack at the C1 position) was operative for EBH, while an indirect pathway (nucleophilic attack at the C3 position and subsequent intramolecular displacement) was followed for ECH. In an acetone solution, only the indirect displacement mechanism was found to occur. An electrostatic argument is advanced to account for this behavior in polar solution. Copyright © 2007 John Wiley & Sons, Ltd.     

Study of the spontaneous formation of organic layers on carbon and metal surfaces from diazonium salts

This study investigates the spontaneous grafting of different para-substituted phenyl groups on carbon and metallic surfaces from diazonium salts solutions. Glassy carbon, nickel, zinc and iron plates were allowed to react with an acetonitrile solution of aryldiazonium tetrafluoroborate salt by simple dipping. The surfaces were characterized before and after their immersion by XPS and AFM to evidence the formation of a coating on the different materials. The results are indicative of the presence of substituted phenyl groups on all the investigated surfaces. This study also aims at correlating grafting efficiency with metal reactivities and diazonium salt electronic properties by means of AFM and FT-IRRAS. For this purpose, zinc and nickel were chosen due to their opposite reducing properties and two diazonium salts were selected with electron-donor or -withdrawing para-substituents. The results tend to indicate that redox properties of both partners (diazonium + metal) are of prime importance for grafting to occur.     

CSR外靶实验终端中子流测量的模拟

随着兰州重离子加速器冷却储存环(HIRFL-CSR)外靶实验终端中子墙的建立, 为实验测量高能中子提供了机遇. 为确定CSR外靶实验终端对中子流测量的可行性, 基于BUU理论模型分别对对称系统(Ni+Ni, Pb+Pb)和非对称系统(Pb+Ni)进行了模拟计算, 发现当系统能量达到几百MeV/u时, 中子流信号相当明显, 并与碰撞参数有明显的依赖关系. 模拟结果表明, 在前角20°的覆盖范围内, 可以较好地实现中子流测量所需要的反应平面确定及碰撞参数选择. 对双击事件及其对中子流的影响进行了简单的讨论.     

An analysis of the radiation reaction in a charged dumbbell

We make a thorough non-covariant analysis of the derivation of the equation of motion for a charged particle, including radiation reaction, by means of a simple model for the charge: a dumbbell. This model and our method to expand retarded quantities, based on complex-variable theory, allow us to avoid some of the usual approximations, so we can show several features of the radiation reaction problem.     

中子俘获瞬发γ射线数据评价(英文)

简要地介绍了中子俘获瞬发γ射线数据及其衰变纲图的评价方法技术、主要程序及其功能、数据评价流程、强度平衡检验，以及对A=1-44的稳定核素和A>190的部分稳定核素的热中子俘获瞬发γ射线数据及其衰变纲图评价的具体应用.The method of prompt γ-ray data evaluation for neutron capture and how to calculate the prompt γ-ray intensities of neutron capture have been briefly presented. The prompt γ-ray data of thermal-neutron capture of some stable nuclei for A=1-44 and A>190 have been evaluated. The ENSDF format has been adopted. The checks of intensity balance and format have been made. The examples are given to illustrate its application.     

Back Reaction in Static Einstein Spaces—Change of Entropy

Using the thermodynamical approach and the method of York, the back-reaction of anti-de Sitter Schwarzschild black hole in thermal equilibrium with conformal spin-2 field is studied. It is found that both approaches give identical results.     

A posteriori H1 error estimation for a singularly perturbed reaction diffusion problem on anisotropic meshes

The paper deals with a singularly perturbed reaction diffusionmodel problem. The focus is on reliable a posteriori error estimatorsfor the H¹ seminorm that can be applied to anisotropic finiteelement meshes. A residual error estimator and a local problemerror estimator are proposed and rigorously analysed. They arelocally equivalent, and both bound the error reliably. Threemodifications of these estimators are introduced and discussed. Much attention is given to the performance of the error estimatorin numerical experiments. This helps to identify those estimatorsthat are suitable for practical applications.     

Ca(NO3)2•4H2O-catalysed Biginelli Reaction: One-pot Synthesis of 1,2,3,4-Tetrahydropyrimidin-2-ones/pyrimidine-2-thiones under Solvent-free Conditions

The synthesis of 1,2,3,4-dihydropyrimidinone/thione derivatives was achieved in good to excellent yields using calcium(II) nitrate as catalyst to promote the Biginelli three-component condensation reaction from a diversity of aromatic aldehydes, β-keto compounds and urea or thiourea. The reaction was carried out under solvent-free conditions.