AMP-Cu2+-脱氧胆酸-凝胶体系的时空图案及其结构的研究

核苷酸是一类重要的生命物质,在体外模拟胆结石形成的实验中,选取了腺嘌呤核苷酸(AMP)为研究对象,研究了它对Cu2 脱氧胆酸体系形成时空图案的影响,用FTIR表征各种形态沉淀物的结构。结果表明:在AMP存在下的脱氧胆酸 铜离子 凝胶体系中,可形成周期沉淀及分形结构共存的复杂时空图案,红外光谱结果显示其结构中除了脱氧胆酸根(DC- )与铜离子配位外,AMP也参与了配位,可能形成DC- 1 Cu AMP的混配型非化学计量的化合物;AMP 脱氧胆酸 葡萄糖 铜凝胶体系的周期沉淀及分形结构中,AMP、葡萄糖、DC与Cu2 多核配位作用形成和组成结构更复杂的沉淀。     

ATP-Co~(2+)-脱氧胆酸-凝胶体系的分形/周期沉淀

在体外模拟胆结石形成的实验中,选取腺苷-5'-三磷酸(ATP)-金属离子-脱氧胆酸(DC)凝胶体系进行了分形/周期有序结构的生长实验,研究ATP对Co2+-脱氧胆酸凝胶体系形成的分形/周期沉淀的影响,用FTIR表征有序沉淀物的结构.结果表明:在ATP存在下的Co2+-DC凝胶体系中,可形成周期沉淀及分形结构共存的复杂时空图案,ATP对Co2+-脱氧胆酸凝胶体系形成的图案模式较AMP的影响显著,体系的图案从分形模式转化为周期沉淀,ATP、脱氧胆酸钠、Co2+-存在复杂的相互作用,生成透明晶体新物质;红外光谱结果显示该晶体为脱氧胆酸,周期沉淀物为ATP、DC共同与金属离子配位的结果.此结果说明核苷酸作为重要的生命物质在结石形成过程中起到重要作用,结石的形成具有复杂的、非线性化学特性.     

苯氧乙酸、邻菲啰啉铽-钇配合物的合成、表征及荧光性能(英文)

以苯氧乙酸和邻菲啰啉为配体,不同比例铽钇为中心,在无水乙醇中合成了一系列铽掺钇配合物?素分析和稀土络合滴定推测配合物的组成为TbxY1-x(POA)3phen·1/2H2O(POA-=C6H5OCH2COO-,x=1.0,0.9,0.8,0.7,0.6,0.5,0.4,0.3,0.2,0.1)。红外光谱测试表明,苯氧乙酸的羧基氧及苯氧基氧与稀土离子配位。邻菲啰啉的两个氮原子也与稀土离子配位;热分析表明:该系列配合物在274℃附近失去配位水,温度高于576℃发生氧化分解。荧光光谱测试结果表明:该系列配合物都可发出较强的特征荧光,在一定比例范围内,钇可以增强铽的发光,组成为配合物Tb0.7Y0.3(POA)3phen·1/2H2O荧光最强;荧光寿命与荧光强度变化一致。     

碳笼俘获钇原子的激光消融质谱研究

将激光消融质谱技术应用于碳笼内部嵌入钇原子形成含钇碳笼包合物的研究．实验采用石墨/Y₂O₃组合棒电弧蒸发法制备含钇碳笼包合物．激光消融质谱实验结果表明，YC₈₂存在且聚集在样品表面，不同条件下制备的YC₈₂的产额不同．此外，还研究了YC₈₂在空气中稳定性的问题，并从理论上分析了YC₈₂存在的原因 关键词：     

钇与偶氮氯膦MK多配位络合物溶液光谱性质的研究

在ＰＨ３．２９溶液中,钇（Ⅲ）与偶氮氯膦ＭＫ（ＣＰＡＭＫ）发生灵敏配位反应,本文应用β－修正分析理论研究此研究合物溶液性质的测定,包括配位比,逐级摩尔吸收系数、络合物稳定常数等。     

三氟乙酰丙酮—Gd（Ⅲ）—CTMAB配合物体系荧光法研究及应用

本文研究了Ｇｄ－三氟乙酰丙酮－ＣＴＭＡＢ的三元配合物荧光体系，并用钇的测定，最低检测限为：０．００３μｇ／ｍＬ，Ｇｄ在０．００５－０．４μｇ／ｍＬ范围内呈线性关系，回归方程Ｆ＝３１．６５ｃ＋０．２１，相关系数为ｒ＝０．９９９６，将此法用于稀土矿的痕量Ｇｄ的测定，与ＩＣＰ－ＡＥＳ法相比，结果令人满意。     

Er：YLF晶体中Er^3＋离子的光谱特征

利用居地－奥非脱（Ｊｕｄｄ－Ｏｆｅｌｔ）理论计算了Ｅｒ＾３＋离了在氟化钇锂（ＬｉＹＦ４简写为ＹＬＦ）晶体中的辐射跃迁几率Ａｊｊ无辐射跃迁几率ωＪＪ及激发态荧光寿命τ，并根据荧光动力学方程计算出各激发态布居数ＮＪ与掺杂浓度ｘ的关系，对２．７μｍ激光（＾４Ｉ１１／２→＾４Ｉ１３／２）来说，掺杂浓度要大于～３ａｔ％，才能实现布居数反转，对波长为１．７３μｍ的＾４Ｉ１３／２→＾４Ｉ１５／２跃迁，存在荧光强     

钇复合氧化物颜料的制备与表征

通过尿素分解法,把三价铬离子掺入到钇铝石榴石Y₃Al₅O₁₂中,采用共沉淀法制备出绿色颜料。扫描电镜测试表明产物颗粒直径在200 nm左右,用XRD测试复合氧化物的结晶相行为,确定主相是钇铝石榴石相,用紫外可见漫反射光谱测试掺杂离子的配位状态和电子跃迁行为,用色度学测试氧化物颜色特征。将复合氧化物颜料颗粒与高分子聚丙烯共混,熔体纺丝,并通过北京同步辐射X射线CT对制得的纤维加以测试,结果表明复合氧化物颜料在高分子基质中得到良好的分散。这种颜料性能稳定,对环境友好,为实现无水印染技术奠定基础,减少纺织印染工业中所排放的污水。     

掺钇钨酸铅晶体发光性能和微观缺陷的研究

通过透射谱、X射线激发发射谱（XSL）的测试，研究了Bridgman法生长的掺钇钨酸铅晶体的发光性能，并利用正电子湮没寿命谱（PAT）和X光电子能谱（XPS）实验手段，对掺钇钨酸晶体的微观缺陷进行研究。实验表明，钇掺杂能够提高钨酸铅晶体的发光快成分比例，并使得晶体中的正电子俘获中心浓度下降，低价氧浓度下降。提出掺钇钨酸铅晶体中钇的掺杂主要以Y^3 占据VPb的形式存在。Y^3 占据VPb可能是钨酸铅晶体吸收边得到改善的原因，而由于晶体内低价氧浓度的减少，作为绿光发光中心的（WO3＋O^-)基团的减少可能会使发光快成分比例有所增加。     

Bi基超导体研磨非晶化的EXAFS研究

本研究了研磨对Ｂｉ－Ｓｒ－Ｃａ－Ｃｕ－Ｏ超导体２２１２相的影响，发现干法研磨导致晶相向非晶态的转变，而加入有机溶剂的湿法研磨对晶体结构破坏很小。对两种不同研磨条件下，Ｃｕ原子和Ｂｉ原子局域结构的ＥＸＡＦＳ研究，发现Ｂｉ原子第一配位层配位状态基本无变化，第二、第三层原子配位距离相同，但无序度显增大，而Ｃｕ原子第一配位层中两种不同配位环境氧原子的无序度有不同程度的增大。由此推断，研磨所导致的非晶态     

[(μ-CF3CO2)2Ln (μ-CF3HCO2) Al (i-Bu)2·2THF]2(Ln=Nd,Y)配合物的NMR和X-射线衍射研究

对[μ-CF₃CO₂)₂Ln(μ-CF₃HCO₂)Al(i-Bu)₂·THF]₂(Ln=Nd,Y)配合物单晶结构的X-射线分析指出,配合物具有中心对称性,配位中心由两个稀土和两个Al离子组成,稀土由两个THF和6个TFA分子配位形成畸变的三盖三棱柱结构,Al由两个TFAG和两个i-Bu配位形成四面体结构。桥连Al与两个稀土的TFA分子的羧基发生歧化加氢,其碳原子由SP²型转变为SP³型.NMR研究表明,在THF溶液中,该配合物保持了它在单晶中的配位结构,所不同的是两个i-Bu在溶液中有两种异构形成,二者间为慢交换过程。     

Yttrium nitride thin films grown by reactive laser ablation

Yttrium nitride thin films were grown on silicon substrates by laser ablating an yttrium target in molecular nitrogen environments. The composition and chemical state were determined with Auger electron, X-Ray photoelectron, and energy loss spectroscopies. The reaction between yttrium and nitrogen is very effective using this method. Ellipsometry measurements indicate that the films are metallic. We attribute this behavior to a small oxygen contamination. Each oxygen atom introduces two additional electrons to the unit cell, resulting in a complex semiconductor-ionic-metallic system. These results are corroborated by first principles total energy calculations of clean and oxygen doped YN.     

Structure and vibrational IR spectra of a UCl4?2DMSO complex

Structural models are designed and spectral characteristics are computed based on DFT calculations for a complex of uranium tetrachloride with two molecules of dimethylsulfoxide (UCl₄⋅2DMSO). The calculations were carried out using a B3LYP hybrid functional in the LANL2DZ effective core potential approximation for the uranium atom and a cc-pVDZ all-electron basis set for all other atoms. Two structural variants were found for the complex. In the first of them, which is more stable, DMSO molecules are coordinated to the central uranium atom through oxygen atoms whereas in the second one, whose energy is 225 kJ/mol higher, the coordination proceeds through sulfur atoms. The obtained spectral characteristics are analyzed and compared with experimental data. Spectral features that are characteristic of the complexation process are identified. The adequacy of the proposed models and the agreement between calculation and experiment are demonstrated.     

稀土茜素黄R配合物的合成、表征及荧光性质

合成了 4种茜素黄R稀土配合物 ,通过对元素分析、红外光谱、紫外光谱和核磁共振氢谱的分析 ,确定它们的组成为 :Na[REL2 ]·2H2 O(RE =Sm ,Eu ,Tb ,Y ,NaHL =茜素黄R)。红外光谱表明 :配体以羧羰基的氧与稀土离子以单齿配位 ;配体的酚羟基离解 ,脱去质子后羟基氧与稀土离子配位 ;即酚氧和羧羰基的氧与稀土离子形成一个六元螯合环。配体的吸收峰 398nm在形成配合物后移于 35 1～ 35 5nm ,发生了较大位移 ,这说明稀土离子与配体成键 ;配合物IR在 4 15～ 4 35cm-1之间出现的新吸收峰归属为RE—O键的伸缩振动 ,佐证了配合物的形成 ;硝基中的氧和偶氮的氮原子未参与配位 ;IR还说明有两个水分子配位于稀土离子。紫外灯下可以看到Eu(Ⅲ )的配合物很强的红色荧光 ;荧光光谱测定 :Na[EuL2 ]·2H2 O有两个荧光发射峰分属于Eu的 5D0 → 7F1和5D0 → 7F2 跃迁。     

锐钛矿型TiO2(101)面原子几何及弛豫结构的第一性原理计算

采用平面波超软赝势方法计算了锐钛矿型TiO₂(101)面的表面能和表面原子弛豫结构.首先对TiO₂(101)面的6种不同的表面原子终止结构的体系总能量进行了计算,结果表明终止原子为两配位的O原子、次层为五配位的Ti原子的表面结构最为稳定.针对该表面研究了表面能和原子弛豫与模型中原子层数和真空厚度的关系,当原子层数为12层,真空厚度为0.4nm时,表面能收敛度小于0.01J/m².研究发现:表面上两配位的O原子向里移动约0.0012nm,五配 关键词： 第一性原理 2')" href="#">TiO₂ 表面结构 弛豫     

Superconducting Phase Diagram of the Yttrium,Barium, and YBa-core in YBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript>7–δ</Subscript> by an Ising Model

We investigate the temperature dependent of magnetizations, hysteresis properties and present the superconducting phase diagrams of the YBa₂Cu₃O_7–δ (YBCO) by an Ising model within the effective-field theory. We obtain the magnetizations of the YBCO and its components (Cu1, Cu2, O1, O2, O3, O4, Ba, Y, CuO-shell, YBa-core, and total YBCO) versus the reduced temperature and external magnetic field. We find that the copper atoms have two different magnetizations (Cu1 and Cu2) and oxygen atoms have four different magnetizations (O1, O2, O3, O4) but yttrium and barium has one magnetization. The differences in the magnetizations of the copper and oxygen atoms result from the lattice location of them on the YBCO lattice. The magnetization of the Cu1 atoms is the lowest and the yttrium is highest than those of the others; hence magnetizations of the YBCO increase from the corner to inner of the orthorhombic YBCO lattice. We also find that the YBa-core, yttrium and barium atoms of the YBCO exhibit superconductivity behaviors. Therefore, Y–Ba core, yttrium and barium atoms have the superconducting phase diagram and it has Meissner, vortex, and normal states. It is also found that the upper critical coercive field (H_c2) and the critical vortex temperature (T_v) of the Ba are high than those of the Y and YBa-core.     

三元配合物H[Ni（C7H4O4）（C9H6NO）]·2.5H2O的合成与表征

以2,4-二羟基苯甲酸和8-羟基喹啉为配体,以Ni2+作为中心原子,合成了一种新的三元固体配合物H[Ni(C7H4O4)(C9H6NO)]·2.5H2O,并采用元素分析、IR光谱和TG-DSC分析对它的结构进行了表征。结果表明,在该配合物中,2,4-二羟基苯甲酸配体以羧基O原子和一个羟基O原子与中心原子配位,8-羟基喹啉配体以羟基O原子和喹啉N原子与中心原子配位,配合物的配位数为4。     

Geometric,stable and electronic properties of Aun-2Y2（n=3-8） clusters

Employing first-principles methods,based on the density function theory,and using the LANL2DZ basis sets,the ground-state geometric,the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper.Meanwhile,the differences in property among pure gold clusters,pure yttrium clusters,gold clusters doped with one yttrium atom,and gold clusters doped with two yttrium atoms are studied.We find that when gold clusters are doped by two yttrium atoms,the odd-even oscillatory behaviours of Aun-1Y and Aun disappear.The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.     

X-ray absorption near-edge structure study on the configuration of Cu~(2+)/histidine complexes at different pH values

The local configurations around metal ions in metalloproteins are of great significance for understanding their biological functions. Cu~(2+)/histidine(His) is a typical complex existing in many metalloproteins and plays an important role in lots of physiological functions. The three-dimensional(3D) structural configurations of Cu~(2+)/His complexes at different p H values(2.5, 6.5, and 8.5) are quantitatively determined by x-ray absorption near-edge structure(XANES). Generally Cu~(2+)/His complex keeps an octahedral configuration consisting of oxygen atoms from water molecules and oxygen or nitrogen atoms from histidine molecules coordinated around Cu~(2+). It is proved in this work that the oxygen atoms from water molecules, when increasing the p H value from acid to basic value, are gradually substituted by the Ocarboxyl, Nam,and Nimfrom hisitidine molecules. Furthermore, the symmetries of Cu~(2+)/His complexes at pH 6.5 and pH 8.5 are found to be lower than at pH 2.5.     

轻稀土与苯基乙酰甲基亚砜配合物的合成表征及光致发光

合成了五种轻稀土高氯酸盐与苯基乙酰甲基亚砜(L)的配合物RE(C1O₄)·L₅·2H₂O(RE=La,Pr,Nd,Sm,Eu),该系列配合物可溶于水,红外光谱及摩尔电导表明,配体通过亚砜基团上的氧原子与稀土离子配位,羰基氧不参与配位,３个高氯酸根离子有2个在内界与稀土离子配位,另1个在外界不参与配位。测定了配体的磷光光谱,并对配合物进行了热重和核磁共振氢谱等表征。铕(Ⅲ)配合物荧光光谱表明,Eu3+处于无反演对称中心格位上,且该配合物的发光机理属于M→M型发光。