Density functional theory study of the mechanism of the acid-catalyzed decarboxylation of pyrrole-2-carboxylic acid and mesitoic acid

The mechanisms of the acid-catalyzed decarboxylation of pyrrole-2-carboxylic acid and mesitoic acid have been investigated based on density functional theory calculations at the B3LYP/6-311G (d,p) level. A polarizable continuum model (PCM) has been established in order to evaluate the effects of solvents on these reactions. The results of the calculations indicate that the first step of the acid-catalyzed decarboxylation of the pyrrole-2-carboxylic acid has two possible pathways,that is,the proton of H3O+ a...     

Inverse hydrogen bonds between SiH_4 and hydrides of Na,Mg and Be

The optimized geometries of the three complexes between MeHn (Me=Na,Mg,Be;n=1 or 2) and SiH4 have been calculated at the B3LYP/6-311++g**,MP2/6-311++g(3df,3pd) and MP2/aug-cc-pvtz levels,respectively.The red-shift inverse hydrogen bonds (IHBs) based on Si-H,an electron donor,were reported.The calculated binding energies with basis set super-position error (BSSE) correction of the three complexes are-5.98,-8.65 and-3.96 kJ mol-1 (MP2/6-311++g(3df,3pd)),respectively,which agree with the results obtained via M...     

带正则*-断面的正则半群

本文给出了带正则*-断面的正则半群的若干性质,获得了带拟理想正则*-断面的正则半群的一个构造方法.利用这一构造定理,考虑了这类半群上的同余.     

模糊有界变差函数全变差的积分表示与距离导数

定义和讨论了模糊数值函数的距离导数,给出了模糊有界变差函数全变差的积分表示.发现模糊绝对连续函数是几乎处处距离可导的,距离导数的积分等于其原函数的总变差,从而给出了模糊有界变差函数全变差的积分表示.     

200KV重离子加速器及其应用

本文介绍一台采用双潘宁型多电荷重离子源的200kV重离子加速器,简述它在GaP光探测器的研制、聚合物材料和金属材料的离子注入改性等方面的研究与应用。     

HETEROAROMATIC POLYMERS—HIGH TEMPERATURE POLYPYRROLONES DERIVED FROM 2,6-BIS(3'''',4''''-DIAMINOPHENYL)-4-BIPHENYLPYRIDINE AND VARIOUS AROMATIC DIANHYDRIDES

A new type of aromatic tetraamine containing biphenyl moiety in the side chain was synthesized via a modified Chichibabin's reaction.3-Nitro-4-acetamidoacetophenone was reacted with 4-phenyl benzaldehyde in the presence of ammonium acetate to obtain 2,6-bis(3',4'-diaminophenyl)-4-biphenyl pyridine(DPPA).A series of polypyrrolones(PPys) were prepared using tetraamine and various aromatic dianhydrides via a two-step cyclization procedure.All the PPys show excellent high temperature stabilities with the initial decomposition temperatures of 530-549℃ and residual weight ratio of 49%-80% at 750℃ in nitrogen.The polymers exhibit no apparent glass transition temperatures(T_gs)except PPy-1 (T_g=327℃),which is derived from tetraamine DPPA and 2,2-bis[4-(3',4'-dicarboxyphenoxy)-phenyl]propane dianhydride (BPADA).In addition,the polymers have acceptable mechanical properties with the tensile strength of 65-94 MPa.The PPy films show excellent hydrolysis-resistance in alkaline aqueous medium and could maintain most of the properties even after boiling in 10% aqueous sodium hydroxide solution for a week.     

广义Brandt半群结构定理的新证明

本文对一类重要的纯正半群－－广义Ｂｒａｎｄｔ半群的结构定理，给出了一个简捷的新证明。     

钠原子团簇的相变

采用紧密结合的分子动力学模型，对Ｎａ４、Ｎａ８、Ｎａ２０的结构特性进行了分析。通过对这些钠原子团簇的键长涨落和径向密度分布的分析，发现在２００Ｋ到２５０Ｋ的温度范围内有从类固相到类液相的改变     

原子分子工程的设计基础—计算机及其程序设计

阐述了计算机科学对原子分子学科研究的重要作用，针对原子与分子领域中一些典型的问题，介绍了计算方法及程序设计，并对有关课题编出了计算程序。从而表明：借助于计算机可使原子与分子研究工作规范化、工程化，计算机及其程序设计是原子分子工程的设计基础     

HIRFL 束流相位测量系统性能的改进

 在研究HIRFL 相位测量系统工作原理的基础上, 用自行设计的电缆电子学长度校正方法校正了探针电缆的长度, 并重新设计了信号预选器和系统控制软件; 利用自行设计的自检系统找出并校正了影响系统测量精度的因素。提高了系统的可靠性和测量精度, 使系统可以投入实际的调束运行。