Synthesis, Crystal Structure, and Spectral Properties of a Novel Co(Ⅱ) Complex Containing Imidazole Derivative

A novel imidazole derivative with functional group and π-conjugated system, 1- [trans-4-(4-diethylaminostyryl)phenyl]imidazole (abbreviated as L), and its CoII complex (CoCl2L4)2 (Co2C168H184N24Cl4, Mr = 2799.05 ) have been synthesized and the crystal structure of the latter was determined by X-ray diffraction. The crystal is of triclinic, space group P with a = 8.823(3), b = 18.799(7), c = 23.065(9) (A), α = 77.349(6), β = 83.128(7), γ = 80.942(3)°,V = 3671.5(12)(A)3, Z = 1, Dc = 1.266 g/cm3, μ = 0.361 mm-1, F(000) = 1482, the final R = 0.0587 and Wr = 0.1284 for 6562 observed reflections with Ⅰ ＞ 2б(Ⅰ). In the molecular structure of (CoCl2L4)2, there are two crystallographically unique units. The CoII atoms are six-coordinated by four N atoms from four imidazole ligands (L) and two Cl atoms to form a distorted octahedral geometry. The optical properties of complex (CoCl2L4)2 have been experimentally studied.     

Synthesis, Crystal Structure and Theoretical Studies of (E)-1-((9-(2-(2-methoxyethoxy)ethyl)-9H-carbazol-3-yl)methylene)thiosemicarbazide

A novel thiosemicarbazide derivative, (E)-1-(9-(2-(2-methoxyethoxy)ethyl)-9H-carbazol-3-yl) methylene)-thiosemicarbazide (CMT), was synthesized and structurally characterized by IR, 1H-NMR, EI-MS and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group P21/c with a = 14.769(5), b = 8.279(5), c = 17.166(5) , β = 114.391(5)°, V = 1911.6(14) 3, Z = 4, F(000) = 784, Dc = 1.287 g/m3, Mr = 370.47, μ = 0.190 mm-1, the final R = 0.0390 and wR = 0.1358 for 1446 observed reflections with Ⅰ > 2σ(Ⅰ). The UV-vis absorption spectra of CMT were explained based on quantum chemical calculations, using time dependent density functional theory (TD-DFT) at the B3LYP/6-31G (d) level.     

D-π-A型吡啶锌配合物的合成、晶体结构及光性质(英文)

一种新型的D-π-A型吡啶配体L(L=反式-4-[4′-(N-甲基-N-羟乙基)胺]乙烯基吡啶)与卤化锌反应,合成了3种配合物即ZnCl2L2(1),ZnBr2L2(2)和ZnI2L2(3)。其中配合物1和2通过X-射线单晶衍射的表征,分析结果表明这2种配合物中的锌原子都是四配位的,分别与配体中的2个氮原子和2个卤离子配位,而且锌原子形成的是畸变的四面体构型。在晶体中存在着许多弱作用力,包括氢键,π-π堆积等,这些都将影响他们的光致发光的性质。     

Synthesis and Crystal Structure of a Novel Terpyridine-based Cd(Ⅱ) Complex

A novel terpyridine-based complex CdL'S2 (L'= oxide of L; L = 10-hexyl-3-(2,6-di(pyridine-2-yl)pyridine-4-yl)-10H-phenothiazine) has been solvothermally synthesized and characterized by FT-IR spectroscopy, elemental analysis, 1 H NMR and X-ray crystallography. The sulfur of phenothiazine moiety was oxidized when the crystal is formed. The complex C36H37CdN5O2S3 crystallizes in triclinic, space group P1 with a = 9.4452(9), b = 13.0181(14), c = 14.6721(18), α = 73.872(1), β = 81.531(1), γ = 87.547(2)°, V = 1714.2(3)3 , Mr = 780.29, Dc = 1.512 g·cm-3 , μ = 0.861 mm-1 , F(000) = 800, Z = 2, the final R = 0.0456 and wR = 0.1059 for Ⅰ > 2σ(Ⅰ). The Cd(Ⅱ) is coordinated by two terminal sulfur ions and three pyridyl nitrogen atoms in a distorted trigonal bipyramidal geometry. Universal hydrogen bonds between the neighboring molecules have generated a supramolecular arrangement which contributes to the stability of the title complex. Fluorescence property and thermogravimetry of the complex have also been investigated and discussed.     

采用分子动力学方法研究氯化钠水溶液的微观结构

溶液的微观结构对溶液的宏观性质具有决定性影响,团簇的存在和溶液不均性的认知是该领域研究的重要进展之一,也是关注的热点.为了考察溶液的微观结构,本文采用分子动力学方法对浓度适中的氯化钠水溶液进行了模拟,获得了各原子(离子)间的径向分布函数和溶液的瞬态图像.通过对比分析Na~+-Cl~-和Cl~--Na~+的径向分布函数,并结合已有研究结果,表明该径向分布函数上第三峰也来源于离子对,发现氯化钠水溶液存在着第三种离子对;上述径向分布函数上的三个峰分别与直接接触离子对、部分间隔离子对和完全间隔离子对相对应,并给出了这三种离子对的瞬态图像.三个时刻下系统瞬态图像的分析结果表明,溶液中存在水分子连续分布的区域和由离子与水分子共同构成的离子团簇.各瞬态图像中水分子连续分布的最大区域的平均尺寸至少为1.43 nm,溶液中部分间隔离子对的比例最大,约为0.68.在同时考虑直接接触离子对和部分间隔离子对时,三个时刻中最大团簇尺度的平均值为1.44 nm,该值约为部分间隔离子对最概然尺寸的3倍;团簇尺寸随团簇中离子数的增加而增大,在团簇中离子数较大时,满足无规行走(自由连接链)模型的结果.这些说明氯化钠水溶...     

A novel real-time cell electronic analysis technology for the authentication and quality control of natural medicines

The study was designed to explore the potential applications of the real-time cell electronic analysis technology in the quality evaluation of natural medicines. The natural medicinal Flos Carthami was discussed as a methodological example and the specific time/dose-dependent cell response profiles （TCRPs） were produced by the real-time cell electronic analysis technology. The similarity and bioactivity were obtained by analyzing all TCRPs. Meanwhile, an HPLC method according to the Chinese Pharmacopeia （edition 2010） was used to evaluate the quality of Flos Carthami. The correlation was obtained by comparing the results produced by the two different approaches. By analyzing the data, five different samples ofFlos Carthami can produce remarkably similar TCRPs. The quality ofFlos Carthami was evaluated by both the HPLC and the TCRPs analysis-based approaches and similar results were obtained. The results suggest that the same natural medicine from different locations could produce similar TCRPs. By analyzing the TCRPs, the bioactivity and quality evaluation of natural medicines can be obtained. This technology is a physiologically relevant approach for the quality evaluation of natural medicines. The ultimate aim of our study is to establish a new standard for quality evaluation.     

Efficient loading of a single neutral atom into an optical microscopic tweezer

A single atom in a magneto–optical trap(MOT) with trap size(hundreds of micrometers) can be transferred into an optical microscopic tweezer with a probability of ～100%. The ability to transfer a single atom into two traps back and forth allows us to study the loading process. The loading probability is found to be insensitive to the geometric overlap of the MOT and the tweezer. It is therefore possible to perform simultaneously loading of a single atom into all sites of the tweezer array for many qubits. In particular, we present a simulation of the one-dimensional and two-dimensional arrays of an optical microscopic tweezer. We find the same qualitative behavior for all of the trap parameters.     

Synthesis and Structure of Bis(4-nitrobenzaldehyde thiosemicarbazone) Cadmium Iodide

1　INTRODUCTIONTransitionmetalcomplexesofthiosemicarbazoneshavebeenextensivelystud-ied〔1～3〕.Thiosemicarbazoneshavebeenshowntoexhibitvarioustypesofbiologicalactivitywhichinanumberofcasesarethoughttoberelatedtotheirabilitiestochelatemetals.Recently,therehasbeenconsiderableinterestinthechemistryofSchiffbasecompoundscontainingthiosemicarbazonesandtheirIIBgroupmetalcom-plexesduetotheirnonlinearopticalproperties〔4～6〕.Itcouldbeexpectedthatthede-signandsynthesisofIIBmetalcomplexesderived…     

二茂铁基-双酮锌配合物的合成、电化学活性及多光子吸收

合成了具有推-拉电子(D-A)构型的二茂铁基双酮配体(L)及配合物(NHEt3)[Zn(L)3].晶体结构分析表明,二茂铁双酮脱去一个质子,以烯醇式与Zn2+配位,得到-1价的二茂铁双酮基锌配合物.循环伏安和原位红外电化学方法研究发现,(NHEt3)[Zn(L)3]发生了两步氧化和一步还原过程:随着氧化过程中电位的增加...     

烷氧基三联吡啶钌配合物的合成、结构及其与DNA相互作用

制备了2种含长基链的烷氧基三联吡啶和2,2''-联吡啶配位的钌配合物（Ru-Cl、Ru-NCMe）,通过质谱、核磁和单晶X射线衍射分析等进行了表征。从它们的晶体结构可以发现Ru-Cl配合物中第6个配位点为Cl-离子,在Ru-NCMe配合物中的第6个配位点为乙腈分子中的N原子。通过紫外可见吸收光谱和荧光光谱研究了这2种配合物与多种氨基酸和DNA的作用,发现这种长烷基链和刚性配位平面的配合物与DNA具有明显的特异性识别效应,进一步研究发现它们与DNA以插入方式和静电作用结合,实验与理论模拟结果一致。