分子的

Based on this core reaction, two significant libraries of isoxazole and triazole substituted methane derivatives and triazole substituted triazine derivatives were synthesized concisely from the inexpensive and readily obtainable small molecular starting materials which had been used in previous two chapters mostly.

以此为核心，以价廉易得的小分子原料通过数步反应，分别合成了异噁唑、三氮唑杂环取代的甲烷衍生物和三嗪联三氮唑杂环衍生物这两个比较有意义的小分子化合物库，达到了分子的多样化。

It has been found that the cation exchange on diffusivity may play the role in different ways for different zeolites. When the diameter of the diffusant molecule is much smaller than the pore or cage size of the zeolite, the influence of exchanged cations is mainly by way of altering the electric field intensity (or the density of electric charge), the large the Z/r of the exchanged cations, the smaller the diffusivity; while the diameter of the molecule is apporsi- mately equal to the pore or channel size of the zeolite, the exchanged cations may affect the diffusivity by means of blocking up or narrowing the channels of the zeolite.

金属阳离子交换对扩散的影响表现为：当扩散分子的直径比分子筛孔道直径小得多时，交换阳离子以改变分子筛内部电场强度或电荷密度的方式影响扩散速度，阳离子的Z/r越大，扩散系数越小；当扩散分子直径与分子筛孔道直径相近时，交换阳离子则因堵塞或窄化孔道而改变分子的扩散速度。

There are great differences between the nonaqueous acetonitrile system and aqueous one on the frequency of the vibration of ν O-H, whose value is higher in nonaqueous system.

处于非水环境下的水分子的VO-H与水系相比存在明显的差别。水分子间的氢键被不同程度地破坏导致几种模式下的水分子VOH均要高于水体系。

By comparing the amino acids sequences of SCRs of different regulators of complement activation and homologous structure units of DAF in different species, the conservative and nonconservative amino acids in DAF were determined. The possible activity sites were analysed and mutation amino acids sites to construct the mutant library were defined.3. Constructing and evaluating of yeast display mutant library on DAF scaffold.

SCRs多重序列比较及DAF突变位点的选择通过对补体调控蛋白家族成员、不同种属DAF分子的同源结构单位SCR的氨基酸序列进行多重序列比较，确定了DAF分子中的保守性氨基酸和非保守性氨基酸，并根据已有的实验结果，对DAF分子可能活性位点进行了分析，确定了构建酵母细胞表面呈现库的突变氨基酸位点。

Ancient biomolecules obtained and characterized from in situ Quaternary fossils or sedimentary matrix have provided Quaternary scientists with quantitative and high resolution data that contain rich and some times unique paleobiological, paleogenetic, and paleoenvironmental information.

作者预见对第四纪地层中的原位和分散保存的古代生物分子的研究将在广度上以多分子综合研究而深度上与单体分子同位素技术相结合，为第四纪科学家们提供大量解决地质学和演化生物学问题的高精度数据。

A and B isomers could interconvert each other by an inversion of the imine nitrogen atom. In this work, we investigated the substituent effects and solvent effects. This study used the most popular one of density functional theory method unrestricted hybrid Becke three-parameter Lee-Yang-Parr (B3LYP) with the 6-31+G basis set to compute the reaction and activation energies of B/A thermal isomerization.

腙分子的异构化过程藉由转动亚胺基上的氮原子，使腙分子由A 型结构转变成B 型结构(Scheme1)，本研究运用密度泛函数理论中最常被使用的B3LYP，搭配6-31+G基底函数，计算腙分子异构化过程的活化能以及反应热，并且考虑取代基与溶剂效应对能量所造成的影响。

The equilibrium geometries of squaraines substituted by heteropentacyclic, benzo fuzed heteropentacyclic, heterohexacyclic, benzo fuzed heterohexacyclic, heptacyclic, benzo fuzed heteroheptacyclic and zwitterionic squaraines were obtained with ab initio calculation at HF/6-31G* level and the electronic spectra were examined using CIS/6-31G* method.

用从头算6-31G~*方法优化了多种五元杂环、苯并五元杂环、六元杂环、苯并六元杂环、七元环和苯并七元杂环取代的方酸分子以及方酸两性离子分子的几何结构；用CIS／6-31G~*方法计算了其电子光谱；通过TDHF／6-31G~*方法计算其线性极化率、一阶和二阶超极化率来研究分子结构和非线性光学性质之间的关系，同时用两态模型解释了部分分子的一阶超极化率。

This kind of general structural intercalation complex materials have three obvious characteristics: i Conditions of intercalation reaction are wild in room temperature, water or ethanol solution usually, ii we can process molecule design of host for increasing selectivity to guest molecules in order to prepare general structural intercalation complex materials, iii we can obtain all kinds of applied purpose complex materials by intercalating different functional guests.

这类特殊结构的复合材料具有三个显著特点：第1，制备条件温和，通常在室温、水或醇等溶液中进行；第2，通过对主体分子的设计，提高对客体分子的选择性，可以得到预先设计分子结构的复合材料；第3，通过对一些功能性客体分子进行插层组装，可以得到具有光、电、磁等结构新颖的复合材料。

The results indicate that the formation of clustering of aluminates in solution,and the clusters are stabilized by sodium ions.

结果表明：Al_4~-单体形成的&分子簇&有利于聚合铝酸根分子的形成，Na~+控制聚合铝酸根分子的稳定存在，从而影响铝酸钠溶液中Al_3的析出。

To optimize the reaction condition for the purpose of target compounds synthesis, the advance of 1,3-dipolar cycloaddition and click chemistry is reviewed. The conditions of the reaction between azides or nitrile oxides and terminal alkynes were optimized experimentally and the best operation condition was established.

以此为核心，以价廉易得的小分子原料通过数步反应，分别合成了异噁唑、三氮唑杂环取代(来源：29ABceC论文网www.abclunwen.com)的甲烷衍生物和三嗪联三氮唑杂环衍生物这两个比较有意义的小分子化合物库，达到了分子的多样化。

The labia have now been sutured together almost completely.The drains and the Foley catheter come out at the top.

此刻阴唇已经几乎完全的缝在一起了，排除多余淤血体液的管子和Foley导管从顶端冒出来。

To get the business done, I suggest we split the difference in price.

为了做成这笔生意，我建议我们在价格上大家各让一半。