CH2F2…H2O中强π型二级氢键

通过从头计算,用较大基组６－３１１＋Ｇ(２ｄ,２ｐ),在ＭＰ２水平上计算得到ＣＨ２Ｆ２…Ｈ２Ｏ体系的优化几何构型,与实验结构一致．其中∠Ｆ…Ｈ－Ｏ＝１１６．５°,偏离普通氢键之键角达到６３．５°．为探讨产生氢键巨大弯曲的原因,采用点电荷扫描的办法,探测ＣＨ２Ｆ２…Ｈ２Ｏ体系中Ｈ２Ｏ的Ｏ原子上的两对孤电子对的方向,发现了一个强的π型二级氢键相互作用．使用这种新的相互作用方式说明了产生这一巨大氢键弯曲的原因,并且在ＭＰ４水平上使用Ｃｏｕｎｔｅｒｐｏｉｓｅ技术计算了π型二级氢键的稳定化能．     

凝胶渗透色谱法测定聚丙烯腈共聚物分子量中宽分布校正法的应用

应用宽分布校正法对凝胶渗透色谱(GPC)进行了校正，将校正曲线用于聚丙烯腈(PAN)共聚物分子量的计算。对扣除色谱峰扩展效应前后的测试结果与乌氏粘度法测得的数据进行比较。结果表明，应用宽分布校正法时，必须扣除色谱峰扩展效应，才能得到较为准确的测试结果。     

新型含有机硅二元多嵌段共聚物的研究

报道了聚羟基醚（ＰＨＥ）、聚羟基醚砜（ＰＨＥＳ）、酚酞聚羟基醚（ＰＰＨＥ）和聚对羟基苯乙烯（ＰＨＳ）与端胺基聚二甲基硅氧烷（ＰＤＭＳ）通过羟胺缩合生成ＡＢｍｎ新型结构的可溶性含有机硅二元多嵌段共聚物，ｍ值在１～６之间，详细讨论了反应物浓度对共缩聚反应的影响，并通过分子量测定、红外光谱分析和动态力学分析（ＤＭＡ）技术初步确定了其反应机理、结构和动态力学性能．     

Molten-salt Synthesis and Properties of ZnS with Hexagonal Prism Morphology

ZnS with hexagonal prism morphology has been synthesized successfully by molten-salt method with ZnS nanoparticles as precursors, and the ZnS nanoparticles were prepared by one-step solid-state reaction of Zn（CH3COO）2·2H2O with Na2S·9H2O at ambient temperature. Crystal structure and morphology of the product were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy and HRTEM. Ultraviolet-visible optical absorption spectrum of the ZnS hexagonal prism shows a distinct red shift from that of bulk ZnS crystals and photoluminescence spectrum exhibits strong emissions at 380 and 500 nm, respectively. Further experiments were designed and the formation mechanism of the ZnS hexagonal prism has been also discussed in brief.     

Synthesis of Molecularly Imprinted Polymer Particles by Suspension Polymerization in Silicon Oil

Molecular imprinting is a method to prepare polymers with recognition site of desired and predetermined selectivity1. Molecularly imprinted polymers (MIP) are prepared by copolymerizing functional and cross-linking monomers in the presence of a molecular …     

斯蒂芬酸氢铷的制备，晶体结构和热分解机理

A new compound,[RbHTNR]_∞[HTNR:C_6H(NO_2)_3(OH)O],was synthesized by the reaction of rubidium ni-trate and styphnic acid.The molecular structure was characterized using X-ray diffraction analysis,elementalanalysis and FTIR spectroscopy.The crystalline is monoclinic with space group P2_1/n and the empirical formulaC_6H_2N_3O_8Rb.The unit cell parameters are:a=0.4525 nm,b=1.0777 nm,c=1.9834 nm,β=90.47(2)°,V=0.96725 nm~3,Z=4,D_c=2.263 g/cm~3,Mr=329.58,F(000)=640,μ(Mo Kα)=5.165 mm~(-1).The thermal decompo-sition mechanism of the complex was studied by differential scanning calorimetry(DSC),thermogravimetry-derivative thermogravimetry(TG-DTG)and FTIR techniques.At the linear rate of 10 ℃/min,the thermaldecomposition of the complex showed three mass reducing processes between 60 and 500 ℃,and finally evolvedRbCN and some gaseous products.     

The solid state reactions of o-aminobenzoic acid with Zn(Ⅱ), Cu(Ⅱ), Ni(Ⅱ), Mn(Ⅱ) acetate hydrate at room temperature

The solid-solid state reactions of o-aminobenzoic acid with Zn(OAc)2.2H2O, Cu(OAc)2 .H2O, Ni(OAc)2.4H2O and Mn(OAc)2.4H2O result in the formation of corresponding complexes M(OAB)2 (M = Zn(Ⅱ), Cu(Ⅱ), Ni(Ⅱ), Mn(IⅡ)). XRD, IR and elemental analysis methods have been used to characterize the solid products. The activation energies of these reactions, which are calculated from the kinetic data obtained by means of the isothermal electrical conductivity measurement method, have been found to increase in the order: Cu(OAc)2.H2O(37.7 kJ.mol-1)~Mn(OAc)2.4H2O (39.7kJ.mol-1) < Zn(OAc)2.2H2O (56.3 kJ.mol-1) < Ni(OAc)2.4H2O (85.2 kJ.mol-1). The trend is related to their crystal structures.     

月桂树叶中蛋白质的提取工艺研究

桂花(Osmanthus fragrans Lour)是木犀属植物,原产我国,属我国传统十大名花之一,素以香花著称.桂花喜湿润,亦耐旱;喜阳光,亦耐阴;喜温暖,亦耐寒[1].叶是植物进行光合作用和蒸腾作用的主要部位,与周围环境有密切关系.桂花叶形较小,革质.     

CF3O2自由基和NO反应机理的理论研究

用密度泛函理论(DFT)的B3LYP方法, 分别在6-31G、6-311G、6-311+G(d)基组水平上研究了CF3O2自由基和NO反应机理. 研究结果表明, CF3O2自由基和NO反应存在三条可行的反应通道, 优化得到了相应的中间体和过渡态. 从活化能看, 通道CH3O2+NO→IM1→TS1→IM2→TS2→CF3O+ONO的活化能最低, 仅为70.86 kJ•mol-1, 是主要反应通道, 主要产物是CF3O和NO2. 而通道CH3O2+NO→IM1→TS3→CF3ONO2和CH3O2+NO→TS4→IM3→TS5→IM4→TS6→CF3O+NOO的活化能较高, 故该反应难以进行.     

马家塔矿煤层中有害痕量元素的质量分数特性

应用仪器中子活化（INAA）、电感耦合等离子体原子发射光谱（ICP AES）和原子吸收光谱（AAS）对神华集团马家塔露天矿2-2#煤层中Hg、As、Se、Pb、Be、Cr、Cd、Ni、Th、U、Mn、Mo、Co、Sb和Br共15种有害痕量元素的质量分数进行测定。结果表明，绝大部分痕量元素的质量分数都明显低于中国煤中元素质量分数的平均值，只有Hg和Mn的质量分数偏高，其中Hg的质量分数异常高；通过分析痕量元素在煤层垂向剖面上的质量分数变化特性，揭示出痕量元素在煤层中分布的非均一性,分析了影响痕量元素分布与富集的因素；通过痕量元素之间以及与黄铁矿硫、Fe、Al、Ca、P的聚类分析，研究了痕量元素之间以及与煤中不同矿物组分之间的亲和特性。