聚合物{[CuII(Hpb) (mal)]H2O}n :单体的量子化学计算和磁性研究

{[Cu^Ⅱ（Hpb）（mal）]H=O}n （Hpb=2-2＇-pyridylbenzimidazole, mal=maleic acid） is a helical chain-like polymer complex. In order to investigate the electronic structure of the complex, the monomer Cu^Ⅱ（Hpb）（mal） was obturated with different functional groups respectively. For these selective segments, the geometry optimizations were conducted by using hybrid DFT （B3LYP）methods to find that the structure obturated with H2O was better consistent with the experiment, and then this model would be used to latter calculations, such as the frontier molecular orbital and the NBO charge population analysis. In addition the magnetic behaviors of this complex were analyzed by experiments and the weak antiferromagnetic couple between copper（Ⅱ） ions was observed. The exchange coupling constant was calculated by DFT based on the spin broken symmetry formalism. The calculated coupling constants were in good agreement with the experimental data.     

表面电沉积Ni—La2O3复合镀层的Fe26Cr1Mo不锈钢的氧化行为研究

Ｆｅ２６Ｃｒ１Ｍｏ不锈钢在９００℃氧化时，生成的氧化层在冷却过程中大量剥落，经表面共电沉积ＮｉＬａ２Ｏ３复合镀层后，抗热循环能力明显提高。     

Racemic ofloxacin separation by supported-liquid membrane extraction with two organic phases

As the relation of chirality and activities of drugs is researched deeply, people become to re-alize the clinic importance of chirality. The different enantiomers of a drug can have vastly differ-ent pharmacological activities, pharmacokinetic processes and toxicity[1,2]. The most well-docu- mented example is that of the drug substance thalidomide. Bitter lessons and scientific research promote the interest in single-enantiomer drugs, so the potential of the chiral drug market is enormous[3]. …     

小角X射线散射在多嵌段聚氨酯形态结构研究中的应用

多嵌段聚氨酯(SPU)以其优良的物理机械性能和良好的抗凝血性能被公认为是一种重要的心血管医用高分子材料。现在,一般把SPU显示的力学性能和血液相容性归因于材料本身的微相分离(Microphase Seperation)和微区(domain)结构所导     

一个锰(Ⅲ)Schiff碱配合物[Mn(napn)(CH_3OH)_2]ClO_4的合成与晶体结构

合成了一个新配合物[Mn(napn)(CH3OH)2]ClO4 (C26H26 Cl N2O8Mn,Mr = 584.88,H2napn = 双a-萘酚醛缩乙二胺),并测定了其晶体结构。晶体属于三斜晶系,空间群P ,a = 7.813(1),b = 13.025(2),c = 14.089(2) ? = 64.89(3), = 83.98(3), = 78.11(3)海琕 = 1270.16 ?,Z = 2, Dc = 1.529 g/cm3, F(000) = 604, R = 0.0837, wR = 0.1636。锰(Ⅲ)离子的配位构型为拉长的八面体。Schiff碱配体napn2-中的N2O2在赤道平面与锰(Ⅲ)形成四配位,2个CH3OH中的O原子分别在赤道平面两侧轴向位置与锰(Ⅲ)配位。由于Jahn-Teller效应,轴向上的MnO平均键长为2.52 拧A硗猓О写嬖诜肿幽诤头肿蛹淝饧?     

羧酸铜与单螺旋吡啶胺配体自组装的两种新型超分子配合物

Two novel supramolecular complexes [Cu（bpapa）（dhbd）]·CHaOH （1） and [Cu（bpapa）（ma）]·ma （2） （bpapa= bis[6-（2-pyridylamino）pyrid-2-yl]amine, dhbd=2,3-dihydroxybutanedioate dianion, ma=a-methacrylate） were rationally designed, synthesized and characterized by single crystal X-ray diffraction, IR, electronic spectroscopy and thermogravimetric analyses. Complex 1 was the first oligo-a-pyfidylamino complex based on hydroxypolycarboxylate and self-assembled into a 3D honeycomb configuration network with open channels and tubes containing 1D ladder-shaped double chains formed by hydrogen bonds and aromatic π-π stacking interactions. Complex 2 constructed a 2D supramolecular network extended by 1D chains from dimeric supramolecular synthon through noncovalent supramolecular interactions. In the two complexes, the chelating monohelical ligand adopted all-anti configuration. Density functional theory calculations were applied to 1 and 2.     

HMO法在萃取剂的化学结构与性能研究中的应用

用Hukell分子轨道法(简称HMO法)对中性磷类、酸性磷类、β-双酮(包括羟基酮),羟肟类等化合物的结构与萃取性能的关系进行了研究。解HMO的高阶久期方程式用Jacobi法求实对称矩阵特征值及特征向量的标准程序。由此计算了电荷密度、最高占据轨道电荷密度(HOMO)、键序、轨道能级、原子间的π-键能、超离域性等结构参数。并讨论了化学结构与萃取性能的关系。一、中性磷化合物的萃取性能主要取决于磷酰氧原子的电荷密度、而后者与取代基团的极性     

批量高速二维码视觉检测识别系统

针对工业实际项目提出一种高效、准确的二维码识别方法,并开发了基于机器视觉的二维码高速、批量识别系统.首先根据被测二维码在目标子空间内的位置,提出利用几何关系定位每个二维码感兴趣区域并批量处理二维码的方法.在此基础上,采用添加高斯噪声的方式模拟生产实际中可能产生的噪声,评估系统抗噪能力.最后分析系统识别率与二维码运动速度...     

功能肽段介导的铜离子荧光传感器的构建及应用

铜离子是导致多种疾病(如阿尔茨海默病、朊病毒病和肌萎缩性侧索硬化症等)的重要因素.当前已有针对铜离子检测的相关报道,但基于多肽与铜离子相互作用的荧光传感器鲜有关注.该文依据淀粉样蛋白与铜离子特异性结合的特点,利用已知的淀粉样蛋白组成单元,设计出能与铜离子有序配位的多肽分子(DDAEGHARHCR).同时,借助于"多肽-...     

CT联合高分辨率盆腔MRI扫描对结直肠癌的诊断价值

为探究CT联合高分辨率盆腔MRI扫描对结直肠癌的诊断价值,选取疑似结直肠癌患者179例纳入本研究,均行CT和盆腔MRI检测,对比观察患者T分期、阴性预测值、阳性预测值及诊断效能.结果 发现,CT检测T分期准确率为92.11％,CT+高分辨率盆腔MRI扫描检测T分期准确率为98.68％;与CT检测相比,CT+高分辨率盆腔...