离子结构

Structures of Na~+-AD ion-complexes with 1 or 2 H2O molecules were obtained. It was found that H2O can bond with Na~+ in the structure of Na~+-AD to form Na-O van der Waals bond. H2O molecule can also bond with N or O atoms in AD moiety to form H-bonds as N-H…Ow or O…Hw-Ow. The former process takes place more easily. The most stable structures of Na~+-AD ion-complexes with 1 and 2 H2O molecules are W-C7AB and 2W-C7AB, respectively.αB conformer of Na~+-AD can not exist in the presence of 2 H2O molecules.

研究发现水分子可以结合在Na~+-AD络合离子中的Na~+附近形成Na-OW范德华键，也可以与Na~+-AD络合离子骨架结构中电负性较强的N或O原子结合形成N-H…OW或O…HW-OW氢键，相对而言，水分子更容易结合在Na~+-AD络合离子中的Na~+位置，Na~+-AD最稳定的带1个或2个水分子的结构分别为W-C7AB和2W-C7AB，Na~+-AD络合离子的αB构象在2分子水存在的情况下完全消失。

All the compounds are characterized by IR and elemental analysis.we design and prepare a bipyridinium supramolecular compound and six coordination compounds, which are also characterized by IR, elemental analysis and X-ray structure analysis. According to X-ray structure analysis, hydrogen bonds and n-n stocking interactions participate in the architecture of three-dimensional framework [H2L1 (NO3)2 (H2O)2]n; one-dimensional zigzag coordination polymer [Hgl21.5CH3OH]n; binuclear metallamacrocycle (HgI2L2)2 3H2O; helical double-stranded one-dimensional coordination polymer [Co2(L2)2-2CH3OH]n; double-stranded one-dimensional coordination polymer [Co2(L3)2-CH3OH-CH3CN]n; and three-dimensional compound [Cu(C5H4NCOO)2(H2O)2]-H2O with hydrogen bonds, three-dimensional coordination polymer {[Cd(C5H6NCOO)2H2O]-DMF}n, which are indirectly obtained from the precursor ligand L3 through metal ion induced the hydrolysis of diamide and self-assembled with the hydrolyzate.

我们首次合成了一个双吡啶鎓超分子化合物和六个过渡金属配合物，并通过IR谱，元素分析和X-ray晶体衍射分析对它们进行了表征。X-ray晶体结构分析表明：超分子化合物[H_2L1·(NO_3)_2·(H_2O)_2]_n是由多种氢键和芳香环间的π-π堆积作用构建的三维无限结构；[HgI_2(L1)·1.5CH_3OH]_n是一维锯齿状配位聚合物；(HgI_2L2)_2·3H_2O是双核金属大环化合物；[Co_2(L2)_2·2CH_3OH]_n是具有一维双螺旋结构的配位聚合物；[Co_2(L3)_2·CH_3OH·CH_3CN]_n为一维双链结构的配位聚合物；以及由非直线形配体L3在金属离子Cu和Cd的诱导作用下发生水解，并且金属离子与水解产物——异烟酸根离子自组装，形成了三维氢键超分子化合物[Cu(C_5H_4NCOO)_2(H_2O)_2]·H_2O和三维配位聚合物{[Cd(C_5H_6NCOO)_2H_2O]·DMF}_n。

Based on parameter free interionic potentials of the Gordon Kim modified electron gas formalism extended to molecular ions, the structure phase transitions in ionic molecular solids of the perovskites ABX 3 are discussed, which take the results of molecular dynamics simulations of KCaF 3 as an example.

基于无调节参数的Gordon－Kim势和一种检测离子运动的新技术，以KCaF3的分子动力学模拟结果为例，对钙钛矿ABX3的离子分子固体的结构相变作了探讨。包括对阱势、折叠结构、能垒、超离子态、稳定性骨架和离子分子集团BX6的"尺寸"和"形状"。以期对离子分子固体的结构相变有一个基本了解

For the equilibrium system of chloroaluminate ionic liquids-heptane-aromatics,the aromatics distribution coefficients and the selectivities of ionic liquids for aromatics/heptane were influenced by the structure of ionic liquids,structure of aromatics and temperature.

对于氯铝酸离子液体-正庚烷-芳烃平衡体系，芳烃在离子液体/烃相间的分配系数Daro和离子液体对芳烃/正庚烷的选择性Saro/hep随离子液体的结构、芳烃结构和温度等因素的变化而有所区别。

In complex 1,Cucan be described as a four-coordinated square planar geometry.Compound 8 is the sodium salt of plumbagin and exists as ionic compound.Compounds 9-16 are the rare earth complexes of plumbagin with La,Y,Dy,Sm,Gd,Nd,Erand Eu.Compound 17 is binuclear Y complex.18 is mononuclear Ycomplex with plumbagin and another ligand from Plumbago Zeylanica.Compounds 19-21 are the ternary complexes with plumbagin and 2,2\'-bpy and phen as assistant ligand.In 19, the geometry of Cucan be described as five-coordinated distorted square pyramid that exists in a dimer through the weak bonding,and 1-D chain structure is formed by intermolecular hydrogen bonds.

化合物1的单晶结构分析表明1具有四配位平面四边形结构，化合物8是白花丹素的Na盐，以离子化合物形式存在；化合物9～16为白花丹素的La，Y，Dy，Sm，Gd，Nd，Er，Eu的稀土金属配合物；化合物17是白花丹素的双核钇结构；化合物18为白花丹素的单核钇结构，该配合物除了含白花丹素外，还有来自白花丹植物中的另一个单体化合物也参与配位；化合物19～21是以2，2\'-联吡啶和邻菲咯啉等含N配体为辅助配体，具有白花丹素—含N配体—金属离子的三元配合物，化合物19是白花丹素和2，2\'-联吡啶与Cu的配合物，具有五配位的四方锥构型，通过Cu…O弱的成键作用形成二聚体，再通过分子间的氢键作用进一步形成一维链状结构，化合物20和化合物21是白花丹素分别与2，2\'-联吡啶和邻菲咯啉的Zn配合物，都具有六配位八面体构型的双核锌配合物，呈一维链状结构，化合物20中链与链之间的大量氢键将一维链扩展成二维层，分子间的π-π堆积作用进一步形成三维结构。

The novel complex (1) in which both benzylic nitrogens and heteroaromatic ones to the same metal ion with the rigid ligand imposed by the large heteroaromatic moiety first time was synthesized; a 2: 1 (ligand: metal ions) type complex which has steric resistance and strong thermochemical driving force was obtained. The crystal structures of characteristic ligand (LA4) and complexes (4, 7, 10), in which one cell includes two moieties: there exist minute difference in coordinated bonds and angles despite the same metal ions with the same ligand, were obtained. It shows that several stable conformation in one complex cell.

首次合成了含邻菲罗啉的具有较大刚性的四氮配体中四个氮原子全部与同一金属离子配位的配合物的晶体结构；得到了一个在空间上存在位阻作用的配体与金属离子2：1结构的晶体；解析了具有特色的一个配体（LA4）和三个配合物（4、7和10）的晶体结构，其中的配体与金属离子的配位作用显示出细微的差异，表明在同一金属配合物的晶胞中，可以同时存在着多个稳定的构象。

Methods by using a broad pH range column(Gemini NX C18,4.6mm×150mm,5μm),basic mobile phase which was[H_2O-ammonia-glacial acetic acid] (96:3.6:0.4)-methanol,the related substances in etimicinsulfate were separated and detected by electrospray ionization and positive ion monitoring,the ESI ion source condition was following: temperature is 350℃,nebulizing pressure is 50 psi,dry gas flow is 10 L /min.some related substances in etimicinsulfate were identified by comparing the retention time in chromatography,~+ spectrum and MS~2 spectrum with reference substances\',the others which haven\'t reference substances were identified or speculated by analyzing their MS~2 fragmentation with the help of a rule summarized from the MS~2 fragmentation of gentamicin C1a,micronomicin and etimicin.Results nineteen related substances in etimicinsulfate were separated and detected.

方法利用宽pH范围的Gemini NX C18(4.6mm×150mm，5μm)色谱柱，在碱性条件下，以[水-氨水-冰醋酸(96：3.6：0.4)]-甲醇(70：30)为流动相，直接分离各组分；并用HPLC-ESI-MS~2检测样品中各组分，质谱条件：ESI离子源，离子源温度350□，雾化室压力50 psi，干燥气流速10 L/min，正离子检测方式；对有对照品的有关物质采用比对有关物质与对照品的色谱保留时间、准分子离子的质荷比及二级质谱方法进行鉴定，无对照品的有关物质，则是先通过解析庆大霉素Cla、小诺霉素、依替米星的二级质谱，对该类化合物的二级质谱裂解规律进行归纳，并以此推测未知新化合物进行结构，再用推测的结构对二级质谱进行解析，如所有的碎片离子均合理解释，表明推测合理。

The results show that, the Fick's second law based on corrosion environment should be presented; the linear isotherm of chloride binding is appropriate in concrete structures; the amounts of bound chloride in tide range area and air environment is 0.11~0.37 times of free chloride; the diffusion coefficient is 1/3 to the concrete without RAM and the effect is the best when the RAM ratio is about 15%.

研究表明：Fick第二定律仍需进一步改善，有必要根据不同侵蚀环境建立不同的侵蚀模型；用线性结合理论描述实际混凝土结构中的氯离子结合基本适用；潮差区及以空气中氯离子侵蚀为主的混凝土结构，结合氯离子占自由氯离子的相对值大致在0.11～0.37之间；掺加海水耐蚀剂混凝土的氯离子扩散系数大致可降为原来的1/3；海水耐蚀剂含量在15%左右时其提高混凝土抗氯离子渗透性能的效果最明显。

The results show that, the Ficks second law based on corrosion environment should be presented; the linear isotherm of chloride binding is appropriate in concrete structures; the amounts of bound chloride in tide range area and air environment is 0.11~0.37 times of free chloride; the diffusion coefficient is 1/3 to the concrete without RAM and the effect is the best when the RAM ratio is about 15%.

研究表明：Fick第二定律仍需进一步改善，有必要根据不同侵蚀环境建立不同的侵蚀模型；用线性结合理论描述实际混凝土结构中的氯离子结合基本适用；潮差区及以空气中氯离子侵蚀为主的混凝土结构，结合氯离子占自由氯离子的相对值大致在0.11～0.37之间；掺加海水耐蚀剂混凝土的氯离子扩散系数大致可降为原来的1/3；海水耐蚀剂含量在15%左右时其提高混凝土抗氯离子渗透性能的效果最明显。

The analysis of polymer structure indicates that the non-crystalline phase is the majority of the agglomerate structure and the crystalline phase is the minority, the highest crystal value only reaches the level of 0.1646;There is a definite interactionadditives and PVA, which not only reduces the crystal value of ASPE to make amorphous areas enlarge but also improve the ability of segmental motion by destroying the well-regulated and orderly character of polymer chain, meanwhile restricts the mobility of potassium cation and enhances the anionic transference number of hydroxide ions, all these improve the ionic conductivity;The ionic conductivity occurs essentially within the amorphous phase of the ASPE;The structure of ASPE doesnt change in the range of our test temperature, this means, the temperature only takes effect on degradation of complex in certain compositions, ionic mobility and segmental motions of the polymer chain.

聚合物结构分析表明：碱性固体聚合物电解质中凝聚态结构以非晶态为主，仅有少量的晶态，结晶度最大为0.1646；添加的各组分与PVA之间都有一定的相互作用，这种作用不仅破坏了聚合物链段的规整性，能够降低聚合物的结晶度，增大无定形区域，提高链段运动的能力，同时这种作用限制K~+离子的运动，提高OH~-的迁移率，从而提高离子电导率；碱性聚合物电解质的离子传导主要发生在无定形区；在本实验测试离子电导率温度范围内，聚合物内部的结构不会发生变化，即温度只会影响电解质内部络合物解离程度和载流子迁移以及聚合物链段运动的情况。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。