Theoretical Studies on Intermolecular Interactions of 4-Amino-5-nitro-1,2,3-triazole Dimers

1 INTRODUCTION Triazole, a five-membered heterocyclic compound with three nitrogen atoms, is an important interme- diate product of medicine and chemical industry as well as insecticide [1]. Due to its small volume and high nitrogenous density, triazole holds more and more attraction for the material researchers, espe- cially the researchers of high-energy insensitive explosive. It is reported that its nitro and amino deri- vatives are a sort of important high-energy mate- rials[2]. Previ…     

One-dimensional Zigzag Chain Composed of HgI2 Unit and 2,5-Bis（4-pyridyl）- 1,3,4-thiadiazole： [HgI2（C12H8N4S）]

1 INTRODUCTION Much interest has been focused on the design and syntheses of supramolecular coordination polymers with novel topologies and structural motifs because of their encouraging potential applications in the fields of nonlinear optics, catalysis and separation, magnetism and molecular recognition[1, 2]. In princi- ple, control over the type and topology of the coor- dination polymers can be achieved by careful choice of ligand, metal coordination geometry preference, inorganic cou…     

Synthesis and Crystal Structure of 4,4′-(4-(1-Naphthyl)-4-phenyl- 1,3-butadienylidene)-bis[N,N-diethylbenzenamine]

The title compound (C40H42N2) has been synthesized by the reaction of 1-(1-naphthyl)-1-phenyl-3-chloropropylene and bis(4-(diethylamino) phenyl)methanone, and characterized by IR, 1H NMR, MS and X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c with a = 17.047(3), b = 10.807(2), c = 1&494(4) (A), β = 105.727(4)°, V=3279.4(11) A3, Mr = 550.76, Z = 4, Dc = 1.115 g/cm3, μ(MoKα) = 0.085 mm-1, F(000) = 1184, the final R = 0.0625 and wR = 0.1384 for 2276 observed reflections (I ＞ 2σ(Ⅰ)). X-ray analysis reveals that the butadiene fragment adopts a planar cisiod conformation and makes a dihedral angel of 69.4(2)° with the naphthalene ring.     

Lamb波频域逆散射全聚焦成像方法研究

Lamb波因其传播距离远、衰减小常被用于板状结构的无损检测中,在基于Lamb波损伤检测的诸多成像技术中,全聚焦方法(Total Focus Method,TFM)方法因其成像分辨率高、信噪比高而受青睐.然而Lamb波的频散效应导致时域延时量不能被准确计算,进而影响传统TFM方法对损伤定位及成像的精度;此外,既有的TFM...     

Synthesis, Structure and Biological Activities of 2-Methylthio-3-cyano-7-（4-methoxyphenyl）- pyrazolo[1,5-a]pyrimidine

1INTRODUCTION Pyrazolo[1,5-a]pyrimidine derivatives have shown various biological activities in the terms of antibac-terial,antischistosomal and xanthine oxidase inhibi-tors[1~5].The enaminones are highly reactive inter-mediates and have been extensively used as build-ing blocks in organic synthesis especially in the he-terocyclic compounds[6~8].In addition,a great deal of interest has been focused on the synthesis of py-razolo[1,5-a]pyrimidine through versatile enamino-nes because of thei…     

Synthesis and Crystal Structure of 1-[4-(Pyrimidin-2-yl)piperazin-1-ylmethyl]-1H-benzotriazole

1 INTRODUCTION Based on the reported 1.65 ? high resolution crystal structure of spinach KARI (ketol-acid reduc- toisomerase) complex[1], we obtained 279 molecules with low binding energy toward KARI from MDL/ ACD 3D database searching, using program DOCK 4.0[2]. These potential structures provide further information for the design of new KARI inhibitors, one of novel derivatives of which as the title com- pound has been synthesized. Its crystal structure will provide us more inf…     

标准多重二部图中点不交的重4圈

若多重二部图中不同划分的任意一对点之间至多包含两条边,则称其为标准多重二部图.令D是一个标准多重二部图,使得|V1|=|V2|=n≥2,其中n是正整数.我们证明了若D的最小度至少是3n/2,则D 一定包含(「)n/2」个点不交的4圈,并且当n为奇数时,上述(「)n/2」个4圈中的前n-3/2中的每条边都是重边,剩余的一...     

分散剂PVA对水热反应制备LiFePO4性能的影响

应用改进的水热反应法制得粒径小且分布均匀的L iFePO4颗粒,煅烧时加葡萄糖形成包覆碳.XRD、SEM和充放电测试表明,该材料粒径约200 nm,颗粒的尺寸分布比较均匀,具有3.45 V的放电平台,放电容量最高达到140 mAh/g,循环到第40周容量仅衰减2.1%.详细讨论了如何有效调控L iFePO4的粒子尺寸以及包覆碳对其电化学性能的影响.     

聚合物热解法还原制备LiFePO4锂离子电池正极材料

应用聚丙烯酸盐热解还原法制备L iFePO4/C材料.经XRD和SEM分析,该材料具有橄榄石结构,结晶程度高,粒度分布均匀,粒径约100 nm.恒流充放电实验表明,该材料放电容量为138 mAh/g,循环性能良好.证实聚丙烯酸盐热解还原法是一种制备L iFePO4材料的新型实用方法.     

混沌光注入半导体激光器中极端事件的演变

基于相位共轭光反馈混沌激光系统(主激光器)产生的极端事件,研究了将其输出注入到一个自由运行的半导体激光器(从激光器)的演化情况.通过注入参数空间中极端事件相对数量的二维统计图分析注入参数对极端事件产生的影响,发现在主从激光器混沌输出高相关性参数区域,从激光器中的极端事件的相对数量趋向于一个接近主激光器中极端事件相对数量的稳定值;在某些特定的弱相关区域,从激光器中的极端事件的相对数量趋向于增加.研究结果证明了通过光注入控制极端事件的可能性,有利于优化混沌激光系统性能或拓展其应用场景.