Synthesis, structure, and conductivity of molecular conductor (PyEt)[Ni(dmit)_2]_2

A new electrical conductive crystal PyEt[Ni(dmit)2]2 (dmit=4,5-dimercapto-1,3-dithiole-2-thione) has been synthesized and its X-ray structure has been determined to be in monoclinic system, C2/c space group. In PyEt[Ni(dmit)2]2 crystal, the conducting component [Ni(dmit)2]0.5- is face-to-face packed forming molecular column along the c-direction, and these molecular columns are then side-by-side extended along the a-direction forming a kind of two-dimensional conducting sheet on (010). The measured conductivity at room temperature along a certain direction on (010) plane is 10 S .cm-1. From 282 to 269 K, the crystal shows metallic behavior but changes to semiconductor below 269 K. Based on the measured crystal structure and calculated band structure, this conductor-semiconductor phase transformation can be primarily interpreted: The metallic conductivity is corresponding to the uniform molecular column and the atomic-lattice-chain structure of Ni chain, while the semi-conductive behavior to staggered mo     

微量氧对MoHZSM-5上甲烷芳构化反应的影响

 研究了微量氧对Mo／HZSM－5沸石上甲烷芳构化反应的影响．结\r\n果表明，氧的浓度存在阈值，当甲烷中氧的浓度低于阈值时，氧的加入\r\n可提高Mo／HZSM－5沸石对甲烷芳构化反应的稳定性；高于此值则发生\r\n甲烷的完全氧化反应．用紫外拉曼光谱和紫外激光诱导荧光光谱对在不\r\n同氧浓度的甲烷中反应后的Mo／HZSM－5样品进行了表征．催化剂上的\r\n积碳量，钼物种的碳化程度以及反应后样品在520～580nm间出现的荧光\r\n谱带峰位都随反应气氛中氧浓度的增加而降低．完全氧化时，钼物种被\r\n氧化为氧化钼，而此时荧光谱带下降到520nm．可以认为，荧光光谱的\r\n变化反映了钼物种的碳化程度，从而可将发生完全氧化反应后Mo／HZS\r\nM－5样品的520nm荧光谱带归属为氧化钼，而580nm附近的谱带可归属为\r\nMoOxCy；加氧时，MoOxCy／HZSM－5是甲烷芳构化反应的活性相．     

Capacity Titration Technique for Determining the Solid Diffusion Coefficient of Intercalary Species within Insertion-host Materials

Investigation on the solid diffusion process of intercalary species within insertion-host materials plays an important role in the energy storage and output of secondary batteries1. To determine the solid diffusion coefficient, several electrochemical techniques have been developed such as galvanostatic intermittent titration (GITT)2,3, electrochemical impedance spectroscopy (EIS)4,5, potential intermittent titration technique (PITT)6, and potential step chronoamperometry (PSCA)7, potenti…     

二溴三烯丙基硫脲合镉单晶的拉曼光谱

将有一定极性或非极性的有机分子与金属离子进行络合形成非线性光学材料,是探索具有高倍频效率新晶体的有效途径.二溴三烯丙基硫脲合镉Cd(CH_2=CHCH_2NHCSNH_2)_3Br_2(简称ATCB)晶体就是基于无机畸变多面体与不对称共轭有机分子基团相结合的双重基元结构物理模型指导下的又一具有高倍频效率的新晶体.其粉末倍频效应为脲素的1.5倍,为KDP晶体的12.5倍.它具有较宽的透光波段和较高的非线性系数、较好的化学稳定性和     

葡萄酒分析中模式识别方法的研究：Ⅱ.原汁含量的多元判别分析

本实验采用常规分析方法，分析了１８个不同含汁量酒样的乙醇，总酸，挥发酸，固定酸，干浸出物，ｐＨ值，灰份，灰份碱度，总酚，甘油，钾，钠，镁，干浸出物与甘油比，Ｑ值，修正干浸出物共１７个变量。采用计算机模式识别技术，利用逐步判别方法，得出了葡萄酒中原汁含量种逐步别方法的判别函数和回判结果。     

λ-卡拉胶有限水解物在蛋白质置换层析分离中的应用研究

λ－卡拉胶经过有限酸水解得到不同平均分子量的组分，选用平均分子量为21kDa的组分，作为蛋白质置换层析的置换制，用于纤维素酶的分离纯化。经过置换层析，使黑色葡萄状穗霉S607发酵液中难以通过常规的分子筛和离子交换层析分离的一个内切酶组分（EGⅢ）和一个β－葡萄糖苷酶组分得到较好的分离。     

紧致流形的第一特征值下界

对紧致Riemannian流形(无边或带有凸边界)的第一(Neumann)特征值,用流形的直径和Ricci曲率的下界,给出一些新的下界估计.     

Synthesis and structure of catena cadmium complex with 2-hydroxo-l-naphthaldehyde thiosemicarbazono tetradentate ligand

The tide ligand (H2L) and its complex [CdL(py)2]py (L= C12H9N3OS dianionic) have been synthesized and characterized. The complex structure determination indicates that Cd( Ⅱ ) atom has a distorted octahedral coordination geometry. As an unusual tetradentate ligand, one L2- chelates one Cd( Ⅱ ) atom using the 0, S atoms and one N atom of the hydrazino group while its another N atom links to the neighbouring Cd atom. The bridging hydrazono groups extend the compound into a catena chain. The naphthoxy rings of each neighbouring unit are alternatively arranged at opposite sides of the chain, and the ring planes on the same side are parallel.     

Synthesis, Structure and Biological Activities of Novel Triazole Compounds Containing 4,6-Dimethyl-pyrimidin-2-ylthio Group

Introduction As an important type of fungicides, triazole com-pounds are highly efficient, low poisonous and inward absorbent.1-3 At present, the studies on triazole deriva-tives are mainly concentrated on compounds with tria-zole as the only active group. The report on triazole compounds that contain both triazole group and other active group in a single molecule has rarely been found. Some pyrimidines have been used as highly efficient and lowly poisonous fungicides4 in controling powdery mi…     

Density Functional Study on the Reaction Mechanism for the Reaction of Ni^＋ with Ethane

The mechanism of the reaction of Ni^ (^2D) with ethane in the gas-phase was studied by using density functional theory.Both the B3LYP and BLYP functionals with standard all-electron basis sets are used to give the detailed information of the potential energy surface (PES) of [Ni,C2,H6]^ . The mechanisms forming the products CH4 and H2 in the reaction of Ni^ with ethane are proposed.The reductive eliminations of CH4 and H2 are typical addition-elimination reactions.Each of the two reactions consists of two elementary steps:C-C or C-H bond activations to form inserted species followed by isomerizations to from product-like intermediate.The rate determining steps for the elimination reactions of forming CH4 and H2 are the isomerization of the inserted species rather than C-C or C-H bond activations .The elimination reaction of forming H2 was found to be thermodynamically favored compared to that of CH4.