二水合·吡啶二甲酸合铜(II)的结构表征

目的 :研究含氮、氧三齿配体的配位性能和金属配合物结构 ,合成三齿配体吡啶二甲酸与铜 (II)和水的配合物 { [Cu(pydca) (H2 O) ]3 } (pydcaH2 :吡啶二甲酸 ) .方法 :采用X射线衍射法对配合物进行了晶体结构的测定 .结果 :结构简式C2 1H2 1Cu3 N3 O18,相对分子质量Mr=794 0 3,三斜晶系 ,空间群为P1,晶胞参数a =4 72 0 0 (10 ) A(1 A =10- 10 m) ,b =10 35 5 (4) A ,c =2 6 837(11) A ;α=98 190 (7)° ,β =93 2 90 (5 )° ,γ =94 2 5 0 (10 )° ,Z =2 ,V =12 91 7(8) A3 ,F(0 0 0 ) =798,Dc=2 0 4 2mg/m3 ,μ =2 5 4 5mm- 1.结果 :晶体分子中含 3个类似结构的配合物单元 .结论 :每单元中心都以CuNO4 五配位方式形成扭曲的四方锥构型 .     

三维超分子化合物[Zn(H_2BTC)_2(phen)]的合成、晶体结构及荧光性质

以邻菲罗啉(phen)和1,3,5-苯三甲酸(H3BTC)为配体,与ZnSO4.7H2O在水热条件下合成了一种新的三维波浪式超分子化合物[Zn(H2BTC)2(phen)].该晶体属于单斜晶系,C2/c空间群,晶胞参数为:a=9.917(2)°A,b=15.984(3)°A,c=16.673(3)°A,α=90.00°,β=94.607(4)°,γ=90.00°,V=2634.4(9)°A3,Z=4.中心Zn(II)采取六配位的模式处于一个畸变的八面体几何构型中,并通过分子间O—H…O和C—H…O氢键作用构建成三维超分子结构.研究表明,该配合物具有较好的荧光性质.     

一种Mn(Ⅲ)超分子配合物[Mn(hqn)3]2的合成和晶体结构

研究了一种Mn(Ⅲ)的二维超分子配合物[Mn(hqn)3]2(1)(hqnH=8-羟基喹啉)的合成和它的晶体结构.X-射线晶相学表征结果显示1属于单斜晶系,P21/c空间群,其晶胞参数:a=14.775 6(9),b=19.303 0(12),c=15.494 8(10)°A,β=93.103 0(10),°V=4 412.8(5)°A3,Mr=974.77,Z=4,Dc=1.467 g.cm-3,F(000)=2 000,μ=0.634,R1=0.053 3,wR2=0.118 9(I>2σ(Ⅰ)).在1中,每个Mn(Ⅲ)离子与三个hqn阴离子中的三个氧和三个氮形成畸变的八面体结构.1通过π-π堆积作用组装成一种二维超分子结构.     

萘并冠醚配合物[K(N15C5)2]2[Cd(SCN)4]CH2CL2的合成与品体结构表征

研究了萘并15冠5与CdCl2·2.5H2O,KSCN的反应,得到标题配合物EK(N15C5)2]2[Cd(SCN)4]CH2Cl2,并通过元素分析、红外光谱、X-射线单晶衍射对配合物进行了表征.配合物为单斜晶系,空间群P-1,晶体学数据:a=15.521(2)(A)、b=15.617(3)(A)、c=20.582(3)(A),α=73.528(3)°、β=80.355(3)°、γ=61.295(2)°,V=4 193.6(12)(A)3,Z-4,Dcalcd=1.411Mg/m3,F(000)=1 848,R1=0.057 9,wR2=0.122 7,R1=0.175 7,wR2=0.1708.标题配合物由两个[K(N15C5)2]+配阳离子和一个[Cd(SCN)4]2-配阴离子组成.两个N15C5分子和钾离子通过10个K-O键形成夹心式配位结构,[Cd(SCN)4]2-中的Cd2+与四个NCS基团中的四个N配位,形成变形四面体结构.配阳离子[K(N15C5)2]+与配阴离子[Cd(SCN)4]2-通过静电作用形成中性配合物.     

5-p-甲基苯基偶氮基-25,26,27,28-四羟基杯[4]芳烃的合成与晶体结构

合成了标题化合物5-p-甲基苯基偶氮基-25,26,27,28-四羟基杯[4]芳烃,它的结构被氢谱、碳谱、电喷雾质谱、元素分析和X-射线单晶衍射所表征.晶体结构分析表明该化合物属于三斜晶系,P-1空间群,晶胞参数为a=10.9773(9),6=18.4860(15),c=18.8587(16)A,a=60.820(2),β=77.198(2),γ=89.198(2).,晶胞体积为V=3238.3(5)A3,Z=4,Dc=1.187 mg/m3,μ=0.081 mm-1,F(000)=1224,R=0.0927,wR=0.1577,在固态时该化合物以扭曲锥式构象存在.     

[Co(aipamp)(amp)Cl][ZnCl4]配合物的晶体结构解析

用过氧化物分解法合成得到了[Co(aipamp)(amp)Cl][ZnCl4](aipamp=2-[(2-氨异丙基)氨基甲基]呲啶,amp=2-(氨甲基)吡啶)配合物,晶体学参数：三斜晶系,空间群Pi,a=0．995 7(2),b=1．020 7(3),C=1．147 8(3)nm,α=102,584(5)°,β=91．559(5)°,γ=98．462(5)°,V=1．124 0(5)nm3,Dc=1．699 g·cm-3,Z=2,F000=580,R=0．044 9,ωR=0．098 4;晶胞中含2个配合物阳离子,2个[ZnCl4]2-阴离子;异构体中co3 为六配位,且配合物阳离子中具有C—H…π结构．     

鼓型有机锡羧酸酯[PhSnOL]6的合成、表征及晶体结构

N-邻苯二甲酰-β-丙氨酸与[PhSnO]2O反应合成了新型有机锡羧酸酯[PhSnOL]6(1)(L=N-邻苯二甲酰-β-丙氨酸根),并通过IR、元素分析、1 H NMR和X射线单晶衍射对其结构进行了表征.结构表明:配合物1为六方晶系,空间群R-3;晶胞参数a=b=2.619 56(9)nm,c=1.665 20(10)nm,α=β=90°,γ=120°,Z=3,V=8.707 7(7)nm3,Dc=1.579g/cm3,F(000)=4 086,μ=1.349mm-1,R1=0.036 7,wR2=0.101 0.分子结构为鼓型结构,Sn原子与O原子和苯基构成扭曲八面体构型.     

苯并咪唑类席夫碱钴配合物的合成、结构及光谱研究

合成了一个新颖的苯并咪唑类席夫碱配体L(L=2-{[2-(1H-Benzoimidazol-2-yl)-ethylimino]-methyl}-4-bromopjenol),并利用配体L与Co Cl2·6H2O在甲醇溶液中常温扩散反应得到了配合物1([Co(L)2]·CH4O),用X-射线单晶衍射仪对配合物1的结构进行了表征,结果表明配合物1属于正交晶系,空间群为P2(1)2(1)2(1),a=9.793(3),b=16.136(4),c=20.679(5),β=90°,V=3267.7(15)3,C34H34Br2Co N6O4,Mr=809.42,Z=4,Dc=1.645 Mg/m3,F(000)=1636,R=0.0334,wR=0.0701,5778个可观测衍射点。配合物1中钴原子处于由两个配体的四个氮原子和两个氧原子组成的畸变八面体配位环境中,该配合物被分子间氢键弱作用连接成三维网络结构。同时还研究了配合物1的红外光谱与紫外光谱。     

香豆素杯[4]芳烃的合成及其锌(Ⅱ)配合物的光谱

为探寻对过渡金属离子具有配合作用的新型超分子配体,将杯[4]芳烃经醚化、氨解得到的中间体3与香豆素-3-甲酰氯反应,合成了新的合香豆素片段的杯[4]芳烃配体H2L,用1 HNMR、13CNMR、IR、MS( Maldi - Tof)表征其结构.H2L与醋酸锌反应,获得了相应锌(Ⅱ)配合物(LZn),元素分析及MS( E...     

[Co(C10H8N2)2CO3]NO3·5H2O的合成及其结构确定

合成了Co(Ⅲ)的2,2'-联吡啶配合物,经元素分析、红外、差热-热重等表征确定了其组成为[Co(C10H8N2)2CO3]NO3·5H2O.通过X-射线单晶衍射仪测定了其结构,配合物晶体属单斜晶系,C2/c空间群,晶胞参数:a=10.954 1(17),b=16.071(2),c=14.462(3)A,α=90.00,β=101.991(2),γ=90.00°,V=2 490.4(7)A 3,Z=4,F(000)=1 208,S=1.026.配合物由配位阳离子[Co(C10H8N2)2CO3] 、平衡阴离子NO3-,结晶水分子构成.在配位阳离子中,每个钴原子与来自两个2,2'-联吡啶的4个氮,碳酸根的两个氧配位,形成了畸变的八面体构型.CCDC:621673.图4,表2,参8.     

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.     

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     

Journal of Donghua University ( English Edition) Contents of Volume 31

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