5-异烟酰胺异钛酸构筑的Cu(Ⅰ)-Eu和Ni(Ⅱ)-Eu化合物的合成、晶体结构和性质研究(英文)

利用不同过渡金属盐在溶剂热中合成了2个杂核化合物{[CuEu2(INAIP)3(HCOO)(H2O)3]·3H2O}n(1)和{[NiEu2(INAIP)4(H2O)4]·4H2O}n(2)(INAIP=异烟酰胺吡啶基异酞酸根),并对其进行了元素分析、IR及X-射线衍射法表征。晶体结构研究表明:配合物1和2都属于三斜晶系,P1空间群。晶胞参数:配合物1 a=1.088 7(3)nm,b=1.515 8(4)nm,c=1.564 4(2)nm,V=2.333 2(10)nm3,Z=2,Dc=1.955 g·cm-3,μ=3.203 mm-1,F(000)=1352,Rint=0.027,R1=0.0505,wR2=0.1309。配合物2 a=1.013 4(3)nm,b=1.083 6(6)nm,c=1.374 1(2)nm,V=1.453 0(9)nm3,Z=1,Dc=1.878 g·cm-3,μ=2.554 mm-1,F(000)=818,Rint=0.045 8,R1=0.034 1,wR2=0.086 9。配合物1是由配体异烟酰胺吡啶基异酞酸连接而成的三维二重贯穿sqc27拓扑结构,而配合物2是由配体异烟酰胺吡啶基异酞酸连接稀土铕离子形成二维层状结构,该二维层通过Ni-O和Ni-N键连接成三维非贯穿网络结构。配合物1和2具有典型的稀土铕离子红色荧光和高的热稳定性。     

以3-硝基邻苯二甲酸根构建的环状双核Zn(Ⅱ),Cd(Ⅱ)配合物的合成及晶体结构(英文)

以3-硝基邻苯二甲酸和咪唑及2,2′-联吡啶为配体构筑了2种配合物[Zn2(npa)2(Im)4](1)和[Cd2(npa)2(2,2′-bipy)2(H2O)2]·2H2O(2)(npa2-=3-硝基邻苯二甲酸根,Im=咪唑,2,2′-bipy=2,2′-联吡啶)。用元素分析、红外光谱对其进行了表征,并用单晶X-射线衍射测定了配合物的晶体结构;测定了配合物1和2的热稳定性。2个配合物均为双核分子,具有M2C8O4十四元大环结构。配合物1的双核单元通过分子间氢键形成3D网络结构,配合物2的双核单元通过分子间氢键和π-π堆积形成2D层状结构。     

LiNbO_3不同晶面的光催化产氢性能

研究了LiNbO3(001)、(100)和(110)晶面的光催化产氢性能。(001)、(100)和(110)3个晶面光催化产氢性能之比为7.8∶1.3∶1.0。LiNbO3[001]晶向存在电偶极矩和自发极化,有利于增加光生电子和空穴的分离效率,减少光生电子和空穴的复合,提高LiNbO3(001)面的光催化活性。LiNbO3(001)面的空穴有效质量最小,有利于光生空穴的迁移,从而减少光生电子和空穴的复合,也有利于光催化性能的提高。     

3-氨基丙醇调控合成超顺磁四氧化三铁微球

采用乙二醇为溶剂,无水FeCl3为铁源,聚丙烯酸为稳定剂,通过改变3-氨基丙醇的用量,合成了一系列不同微球直径和晶粒大小的超顺磁Fe3O4微球。高分辨率透射电镜和X-射线衍射分析证实所得产物为Fe3O4,红外光谱和热重分析表明,微球表面成功包覆聚丙烯酸。微球的大小和组成微球的颗粒粒径分别用透射电镜和X-射线衍射分析,结果表明,所得微球的直径随着3-氨基丙醇的用量增加而减小,组成微球的颗粒粒径随着3-氨基丙醇的用量增加而增大。磁性测试表明所制备微球室温下具有良好的超顺磁性。该制备方法步骤简单,可望用于其他无机氧化物纳米微球或颗粒的制备。     

Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations简

The infrared(IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for the QM region, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization(EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide I–III modes.     

Synthesis and characterization of acetylated sept-D-glucopyranose carbamate as an oligosaccharide donor简

An oligosaccharide donor, acetylated sept-o-glucopyranose tetradecyl carbamate, was designed and synthesized. This compound could be easily linked to hydroxyl-containing compounds through an Oglycosidic bond. Characterization of all the oligosaccharide intermediates and the final product was thoroughly discussed.     

A simple and effcient approach to one-pot synthesis of mono- and bis-N-aryl-3-aminodihydropyrrol-2-one-4-carboxylates catalyzed by InCl3简

An efficient and straightforward procedure has been developed for the synthesis of highly substituted mono- and bis-N-aryl-3-aminodihydropyrrol-2-one-4-carboxylates via a one-pot, four-component domino reaction of amines, dialkyl acetylenedicarboxylates and formaldehyde in the presence of InCl3 （20 mol%） in MeOH at ambient temperature. The salient advantages of this method are mild reaction conditions, environmentally benign, high to excellent yields, shorter reaction times, easy operation and no column chromatographic separation.     

Iso-structural phase transition in tetramethylammonium nickel（Ⅱ） nitrite [（CH3）4N][Ni（NO2）3]

The title compound, tetramethylammonium nickel nitrite [（CH3）4N][Ni（NO2）3], has a hexagonal perovskite-type structure with formula ABX3. It undergoes two reversible phase transitions occurring at about 409.1 and 428.4 K, associated with dielectric transitions. DSC measurement and dielectric measurement confirm the transition. The variable-temperature X-ray structural determinations and the powder X-ray diffraction （PXRD） experiments reveal that this compound has the same space group P3ml （No. 164） at 293 K, 413 K and 438 K. The phase transitions are caused by the rotation of the [（CH3）4N]＋ cation.     

1,4-二酮吡咯并吡咯在聚合物太阳能电池的应用

1,4-二酮吡咯并吡咯(DPP)由于具有优异的共平面性和强烈的拉电子能力,从而被引入D-A型窄带隙共轭聚合物中调控聚合物材料的能隙和能级结构,拓宽在可见光区域的响应范围。近年来,DPP类聚合物太阳能电池材料的研究受到广泛关注,目前基于DPP的聚合物太阳能电池效率高已达9.64%。本文探讨了以DPP作为受体单元而噻吩衍生物、芴、咔唑和苯并二噻吩等作为给体单元制成的D-A型窄带隙共轭聚合物太阳能电池的研究进展,并探讨了聚合物材料结构与太阳能电池性能之间的内在构效关系。     

基于反应性两嵌段共聚物的刺激响应性有机/无机杂化囊泡的制备及性能研究

采用ATRP法制备了结构明确的两亲性嵌段共聚物聚[甲基丙烯酸(N,N-二甲氨基)乙酯-b-甲基丙烯酸(3-(三甲氧基硅基))丙酯],其在甲醇/水的混合溶液中自组装形成囊泡结构,并通过甲基丙烯酸[3-(三甲氧基硅基)]丙酯链段中三甲氧基硅基的水解交联,形成了稳定的共聚物囊泡结构。用光散射、SEM和TEM对囊泡的结构进行了表征。所得共聚物囊泡粒子具有温度和pH双重响应性,通过简单调控温度或pH值来实现囊泡粒子的溶解与沉淀收集,可用于蛋白质等的分离与纯化。