5-硝基-1-氢-四唑衍生物热分解机理的从头算分子动力学模拟及密度泛函理论研究

应用从头算分子动力学模拟方法以及密度泛函理论对5－硝基－1－氢－四唑衍生物的热解机理进行了研究。报道了三条相关的反应途径，包括直接开环途径和质子转移途径，其中N1－N2键断裂直接开环的机理与文献报道一致。而涉及质子转移的反应途径则是一个新的发现。另一条关于C5－N4键断裂直接开环的途径由于能垒较高，因此发生几率较小。     

论醚键的酸催化断裂反应

章讨论了醚键的酸催化断裂反应，重点论述了底物的的结构和亲核试剂的改变对素核取代反应历程以及对生成物结构的影响．     

含醚键二胺类为扩链剂的嵌段聚醚氨酯的合成及其性能研究

用腈乙基化反应由丁二醇和一缩二乙二醇制备了含醚二腈,经兰尼镍加压氢化合成了相应的含醚二胺,将此类二胺作为扩链剂分别与聚四次甲基醚二醇和4,4′-二苯基甲烷二异氰酸酯的预聚物反应得到相应的嵌段聚醚氨酯,并制成了透明薄膜。ESCA研究表明醚键富集于膜表面,断裂伸长率均大于400％。并用复钙法测定了它们的抗凝血性能,对扩链剂中引入醚键对聚醚氨酯的性能的影响进行了讨论。     

乙醇自由基代谢机理的理论研究*1

目的：从原子尺度对乙醇与自由基的反应进行探索，提高对乙醇自由基代谢机理的微观认识。方法在 CCSD（T）／6-311G（2d，2p）／／B3LYP／6-31G（d，p）计算水平下，采用量子化学方法详细研究了 C2 H5 OH 与·OH、H2 O2和·O2 H 的反应。结果（1）乙醇与·OH 和·O2 H 自由基的反应都存在3类反应（氢抽提、C—C 键断裂和 SN 2取代）。（2）在乙醇与 H2 O2的反应中，以 H 2 O2形成的水合氧自由基（·OOH2）直接插入乙醇的 C—H 键生成乙二醇为主，此外 H2 O2也可均裂为2个·OH 和异裂为· H＋·O2 H 自由基。结论乙醇与自由基（·OH、·O2 H）和 H2 O2反应中，分别以α氢抽提过程和· OOH2插入乙醇的α-C—H 键生成乙二醇为主要反应。     

烯丙基乙烯基醚锂1,2-迁移机理研究

以从头算方法（6－31G基组）研究了烯丙基乙烯基醚锂化物发生乙烯基从氧到碳上的1，2－迁移的机理，乙烯基烯丙基同锂试剂（RLi)反应，但尚未重排前，烯丙基端的C3－O醚键就已断裂，则不是锂离子和烯丙基负离子呈负离子对形式存在，过渡态构型类似一个二聚代的反式三元环结构，重排反应的活化能较高（137.4kJ/mol)，然而整个反应的放热效应也相当高（176.5kJ/mol)，因而它是一个反应速度相当快的重排反应。     

交叉脱氢偶联反应研究进展

交叉脱氢偶联(CDC反应)是在氧化条件下直接通过两分子反应底物C—H键的断裂而形成C—C键的一种高效率、高原子经济性的直线合成方法.本文按照以下分类,含有胺N原子α-C—H键底物的CDC反应;含有醚O原子α-C—H键底物的CDC反应;烯丙基和苄基底物进行的CDC反应;烷烃的CDC反应,详细综述了近年来该领域的一些研究进展.     

SN1反应立体化学特征的探讨

关于对SN1反应立体化学特征的描述，大多数教材[1，2]都是列举具有光活性的反应物在SN1反应中得到外消旋化产物（或部分消旋化产物）予以说明；有的教材[3]则以叔丁基溴为例，叙述其水解产物按理是外消旋体，无旋光性。于是得出结论，按SN1历程进行的反应，无论是光活性反应物，还是非光活性反应物，立体化学特征是外消旋的，得到外消旋化或部分消旋加构型转化产物。然而SN1反应的立体化学特征究竟如何呢？SN1反应中是否都发生外消旋化（或部分消旋化）呢？下面予以详细地讨论。1构型转化和构型保持过程反应物的反应速度与亲核试剂（非…     

苯甲酸铜固化环氧树脂的机理研究

采用苯甲酸铅做固化剂，通过对环氧树脂固化物的红外光谱及DSC曲线分析，认为苯甲酸铅是一种催化型固化剂，它与环氧树脂混合后首先形成过渡状态，然后按双分子亲核取代（SN2）机理进行开环反应。     

508树脂吸铀机理研究[Ⅰ]

本文应用红外光谱与紫外光谱实验手段报导了508树脂吸附铀酰离子反应机理研究成果.研究成果初步得到以下三个结论: (1)由701预聚浆与5NAP生成508树脂的反应是生成醚键的化学反应,反应产物是R-O-R ??树脂母体,代号为701树脂). (2)紫外光谱方法证实,5NAP不吸铀.而508树脂却是一个优良铀吸附剂. (3)508树脂吸铀机理,是508树脂醚键与-NH_2基和UO_2~(2 )进行螯合. 以上结论,在国内外尚未见正式文献报导.     

溴化环氧树脂印刷线路板热解产物的分析

在固定床反应器中惰性气氛条件下应用程序加热方法对典型的溴化环氧树脂基板进行热解试验，用气相色谱／质谱和傅里叶变换红外光谱等方法分析所收集的高沸点液体和气体产物的性质．结果表明，环氧树脂中非溴化树脂结构在热分解过程中发生O-CH2，C-C，C-N键断裂，生成苯酚，且芳香／脂肪醚．环氧树脂溴化部分的热分解中产生1或2溴苯酚，且脂肪链上包含1或2个溴原子的芳香／脂肪醚，证明了C-Br，C-C，N-CH2，O-CH2键的断裂．     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with