配合物[Mn(phendione)(PDC)(H2O)2]·2H2O的合成与晶体结构

The title compound [Mn(phendione)(PDC)(H₂O)₂]·2H₂O (H₂PDC=pyridine-2，6-dicarboxylic acid) has been prepared in aqueous solution and characterized by single X-ray diffraction structure determination， elemental analysis， IR spectroscopy， and thermal analyses. The compound crystallizes in Monoclinic system， space group C2/c， a=1.017 51(11) nm， b=1.483 25(11) nm， c=1.461 21(13) nm， β=109.86(10)°， V=2.074 1(3) nm³， Z=4， F(000)=1 028， μ=0.701 mm^-1， D_c=1.609 g·cm^-3， R₁=0.028 9， wR₂=0.078 8 [I>2σ(I)]. Crystal structure reveals that complex consists of one-dimensional chain framework bridged by hydrogen bonds that formed by uncoordinated water and oxygen atom of carboxyl group in PDC^2-. Furthermore， the complexes form a three-dimensional super-molecular structure through hydrogen bonds. CCDC: 648570.     

A Chinese Lantern-like 2D Cu(Ⅱ) Coordination Polymer Constructed by Bis-imidazole and Dicarboxylate Co-ligands: Synthesis,Crystal Structure and Photocatalytic Activity

A new Cu(II) coordination polymer, {[Cu(1,3-BIP)(TFBDC)]·DMF}n(1,1,3-BIP is a 1,3-bis(imidazole)propane, and H2TFBDC is 2,3,5,6-tetrafluoroterephthalic acid) was prepared under solvothermal conditions and characterized by single-crystal and powder X-ray diffraction, IR spectra, thermogravimetric analyses and elemental analyses. The single-crystal X-ray diffraction reveals that metal coordination polymer 1(MCP 1) shows a two-dimensional sheet layer structure, which is further reinforced through strong intermolecular hydrogen bonding to form a 3 D supramolecular framework. Furthermore, the photocatalytic experiment result indicates the degradation ratios of methyl orange(MO) reach 83.4% within 180 minutes when MCP 1 acts as catalyst.     

Robust H_∞ control for uncertain systems with heterogeneous time-varying delays via static output feedback

This paper is concerned with the problem of robust H∞ control for a novel class of uncertain linear continuous-time systems with heterogeneous time-varying state/input delays and norm-bounded parameter uncertainties.The objective is to design a static output feedback controller such that the closed-loop system is asymptotically stable while satisfying a prescribed H∞ performance level for all admissible uncertainties.By constructing an appropriate Lyapunov-Krasvskii functional,a delay-dependent stability criterion of the closed-loop system is presented with the help of the Jensen integral inequality.From the derived criterion,the solutions to the problem are formulated in terms of linear matrix inequalities and hence are tractable numerically.A simulation example is given to illustrate the effectiveness of the proposed design method.     

两例基于相同的含氮及联苯二羧基混合配体构筑的ZnⅡ/CdⅡ配位聚合物:不同的穿插结构和荧光性质

在溶剂热条件下合成了2个锌Ⅱ/镉Ⅱ配位聚合物：{[Zn（1,3-bip）（bpdc）]·0.5H₂bpdc}_n（1）,{[Cd₂（1,3-bip）₂（bpdc）₂]·DMF}_n（2）,H₂bpdc=4,4''-联苯二甲酸,1,3-Bip=1,3-二（咪唑基）丙烷。并通过X射线单晶衍射,粉末XRD、红外光谱、元素分析以及热重分析对其结构进行表征。单晶解析结果表明：配位聚合物1是一个五重穿插3D→3D三维空间网络结构,配位聚合物2是一个二重穿插的2D→2D二维的（4,4）网格层状结构。另外,研究了2个配位聚合物在室温下的热稳定和荧光性能。     

苯-噻吩低聚物电子结构及载流子传输性质的理论研究

采用密度泛函理论(DFT)的B3LYP/6-31G(d)方法对以低聚噻吩为端基、 苯并二噻吩(TPT)和并三噻吩(TTT)为共轭桥、 炔键为连接臂的20个模型化合物进行了计算研究. 在优化中性与离子态几何构型基础上, 获得了前线轨道能级、 电离能(IPs)、 电子亲和势(EAs)、 空穴/电子重组能(λ_h/λ_e)、 载流子迁移率(μ_h/μ_e)及吸收光谱等信息. 结果表明, 炔键的引入及端基低聚噻吩的增加对LUMO能级的调控作用较为显著, 而共轭桥的类型对HOMO能级影响较大; 合理选择端基、 共轭桥和连接臂等结构单元可对该类材料吸光波段及强度进行有效调节. 一维电荷传输模型结果表明, 所设计的化合物均是潜在的双极性有机半导体材料, 其中2,7-二([2,2':5',2'-三噻吩]-5-基)苯并[1,2-b:6,5-b']二噻吩(A3)和2,7-二(二噻吩并噻吩-2-基乙炔基)苯并[1,2-b:6,5-b']二噻吩(a-3)具有较高的电子迁移率, 值得进一步的实验探索研究.     

理论研究BBPQ-PC61BM体系的光伏性质

探索和制备具有高能量转换效率（PCE）的有机太阳能电池体系是有机电子学的重要领域和研究热点。本文利用量子化学和分子动力学计算结合Marcus-Hush电荷传输模型理论研究了BBPQ-PC₆₁BM（BBPQ：7,12-二（（三异丙基甲硅烷基）乙炔基）苯并（g）吡啶并（2’,3’：5,6）吡嗪并（2,3-b）喹喔啉-2（1H）-酮;PC₆₁BM：（6,6）苯基-C₆₁-丁酸甲酯）体系的光伏性质。结果表明,BBPQ-PC₆₁BM体系具有相当大的开路电压（1.22 V）、高的填充因子（0.90）和高的光电转换效率（9%-10%）。此外,本文研究还发现BBPQ-PC₆₁BM体系拥有中等大小的激子结合能（0.607 eV）,但相对较小的激子分离和电荷复合重组能（0.345和0.355 eV）。借助于一个简单的分子复合物模型,本文预测BBPQ-PC₆₁BM体系的激子解离速率常数k_dis高达1.775×10¹³ s^-1,而预测的电荷复合速率常数k_rec相当小（<1.0 s^-1）,这表明在BBPQ-PC₆₁BM相界面上,激子解离效率非常高。总之,理论研究表明,BBPQ-PC₆₁BM是一个非常有前途的有机太阳能电池候选体系,值得实验上做出进一步研究。     

基于一种柔性双咪唑和不同双羧基配体构筑的两例镉(Ⅱ)的配位聚合物

在水热条件下合成了2个新颖的镉(Ⅱ)配位聚合物:[Cd₂(μ2-H₂O)(1,5-Bip)(Tpa)₂]_n(1)和[Cd(1,5-Bip)(Oba)]_n(2)(H₂Oba=4,4''-二羧酸二苯甲醚,H₂Tpa=对苯二甲酸,1,5-Bip=1,5-二(咪唑基)戊烷)。并通过X射线单晶衍射,粉末XRD、红外光谱、元素分析以及热重分析对其结构进行表征。单晶解析结果表明:配位聚合物1是一个单节点5连接(4⁶.6⁴)拓扑三维空间网络结构,配位聚合物2是一个二维的(4,4)网格层状结构。另外,研究了2个配位聚合物在室温下的热稳定和荧光性能。     

Cobalt(II) and cobalt(III) coordination polymers constructed from flexible bis-imidazole and polycarboxyl co-ligands: syntheses,crystal structures and properties

Two metal coordination polymers, namely {[Co(1,3-BIP)(OBA)]·0.5H₂O}_n (SNUT-1) and [Co₂(µ-η¹:η¹-O₂)(1,3-BIP)₂(PMA)]_n (SNUT-2), where 1,3-BIP?=?1,3-bis(imidazol)propane, H₂OBA?=?4,4′-oxybis(benzoate) and H₄PMA?=?benzene-1,2,4,5-tetracarboxylic acid, were prepared by hydrothermal methods. Single-crystal X-ray analysis revealed that the structure of SNUT-1 consists of a 3D?→?3D twofold interpenetrating network that can be described as a 4-connected uninodal net with (6⁵·8) topology. The structure of SNUT-2 consists of a 3D framework which can be described as a (4,5)-connected binodal net with (4²·6³·8⁴·10) (3³·4²·5) topology. The gas adsorption properties of SNUT-1 and photocatalytic activity of SNUT-2 for the degradation of Rhodamine B have been explored.

     

两例基于相同的含氮及联苯二羧基混合配体构筑的Zn(Ⅱ)/Cd(Ⅱ)配位聚合物:不同的穿插结构和荧光性质

在溶剂热条件下合成了2个锌Ⅱ/镉Ⅱ配位聚合物：{[Zn（1,3-bip）（bpdc）]·0.5H₂bpdc}_n（1）,{[Cd₂（1,3-bip）₂（bpdc）₂]·DMF}_n（2）,H₂bpdc=4,4''-联苯二甲酸,1,3-Bip=1,3-二（咪唑基）丙烷。并通过X射线单晶衍射,粉末XRD、红外光谱、元素分析以及热重分析对其结构进行表征。单晶解析结果表明：配位聚合物1是一个五重穿插3D→3D三维空间网络结构,配位聚合物2是一个二重穿插的2D→2D二维的（4,4）网格层状结构。另外,研究了2个配位聚合物在室温下的热稳定和荧光性能。     

Microcrack localization using a collinear Lamb wave frequency-mixing technique in a thin plate

A novel Lamb wave frequency-mixing technique is proposed for locating microcracks in a thin plate,which does not require the resonance condition of Lamb wave mixing and can accurately locate the microcracks through only one-time sensing.Based on the bilinear stress-strain constitutive model,a two-dimensional finite element(FE)model is built to investigate the frequency-mixing response induced by the interaction between two primary Lamb waves and a microcrack.When two primary Lamb waves of A0 and S0 modes with different frequencies excited on the same side of the plate simultaneously impinge on the examined microcrack,under the modulation of the contact acoustic nonlinearity,the microcrack itself can be deemed as the secondary sound source and it will radiate the Lamb waves of new combined frequencies.Based on the time of flight of the generated A0 mode at difference frequency,an indicator named normalized amplitude index(NAI)is defined to directly locate the multi-microcracks in the given plate.It is found that the number and location of the microcracks can be intuitively visualized by using the NAI based frequency-mixing technique.It is also demonstrated that the proposed frequency mixing technique is a promising approach for the microcrack localization.