二分子的

The process of the removal of a apolar molecule or the hydrophobic moieties from water can be considered as two steps: One is the destructuring of the water in the vicinity of the surface of the solute molecules, and the other is the cavity holding the hydrocarbon molecule collapses.

非极性分子或极性分子的疏水部分从水中逸出的过程可视为由两部分组成：一是非极性分子周围的水分子的有序排列结构被破坏；二是水中容纳非极性分子的空穴倒坍。

According to the differences of the structures between monosaccharide and disaccharide, the relations between the characteristic spectra of disaccharides and their collective vibrational modes originated from the inter- and intra-molecules are discussed.

通过分析单糖与二糖之间分子结构的差异，讨论了二糖的THz特征吸收谱和由其分子间氢键和分子内氢键共同作用的集体振动模式之间的关系。

The surface hydroxyl group onto magnetic polyvinyl acetate nanoparticles can be obtained by saponification reaction on their surface.

结果表明，磁性聚苯乙烯颗粒与丁二酸酐发生Freidel-Crafts酰基化反应，可以在颗粒表面引入少量羧基；磁性聚甲基丙烯酸甲酯颗粒分别与乙二醇、二缩三乙二醇、聚乙二醇等发生醇-酯交换反应，可以在颗粒表面接枝不同分子链长度的末端羟基；磁性聚醋酸乙烯酯颗粒经过醇解或皂化反应可以获得表面羟基；磁性聚丙烯酸甲酯颗粒通过乙二胺或1，6己二胺的胺解反应可以得到表面氨基，继而与一氯乙酸反应可以引入亚胺二乙酸基团。

The DFT (B3LYP/6-31 + G) method was used to study the relative stabilities and probable proton transfer in isolated and monohydrated 2,4-dithiothymine molecules in gas phase. The effects of water on relative stabilities and the rate of the proton transfer were analysed. The results indicate that only one tautomer for 2,4-dithiothymine can exist in gas phase.

采用密度泛函方法在B3LYP/6-31+G水平上研究了2，4-二硫基胸腺嘧啶孤立分子和水合物的异构体的相对稳定性和可能的质子迁移反应，分析了水分子的参与对 2，4-二硫基胸腺嘧啶异构体的相对稳定性和质子迁移速率的影响。

In this thesis, investigations focused on heteropoly acids-catalyzed C-C and C-N bond formation reactions and the synthesis of xanthenediones and acridinediones under thermal conditions are described.1.12-Phosphotungstic acid has been used as an efficient,eco-friendly,and air- and moisture-stable catalyst to promote the direct dehydrative substitution of the hydroxy group of benzylic and allylic alcohols with variousβ-dicarbonyl compounds.

本篇论文主要描述了杂多酸催化下的C-C和C-N键的生成，以及无溶剂直接加热下合成十氢氧杂蒽二酮和9-芳基十氢吖啶二酮。主要内容如下：1。在磷钨酸催化下，1，3-二羰基化合物与醇能够顺利偶合，脱除一分子的水，生成烷基化的1，3-二羰基化合物。反应在甲苯中进行时，二芳基甲醇能与各类1，3-二羰基化合物反应，成率很高；但对于1-苯乙醇，只能得到很低的产率。

Kinds of Schiff base derivatives of 2-N-benzylidene Furanmethanamine have been designed. The Net Charges of main atoms, bond lengths, bond angles, dihedral angles, IR have been calculated by means of HyperChem6. 0 program. 36 kinds of Schiff base derivatives of benzylidene adenine have been designed. Also the net charges of main atoms, bond lengths, bond angles, dihedral angles, IR, the energy gap △E between HOMO and LUMO and the nonlinear second-order polarizability β have been calculated by means of HyperChem6. 0 program. The calculated results indicated that the nonlinear second-order polarizability β were up in accordance with the △E down.

设计了腺嘌呤缩苯甲醛36种衍生物，计算了这些分子的气相几何，腺嘌呤缩苯甲醛中各原子的电荷分布，最高占有轨道HOMO和最低未占有轨道LUMO的能量以及它们之间的能量差△E，同时还计算了这些分子的二阶非线性极化率β，我们发现腺嘌呤缩苯甲醛的二阶非线性光学系数与△E有近似一致的变化关系，随着△E的减小，二阶非线性光学系数有增大的趋势。

In the forth part, the heterotactic enthalpic pairwise interaction coefficients between five amides and butanediol isomers (1,3-butanediol, 1,4-butanediol and 2,3-butanediol) at 310.15K are discussed. The change of temperature made remarkable effects on the values of h_.

第四部分：经测定得到了五种酰胺与丁二醇的三种异构体在298.15K(25℃)时的各级异系焓相互作用系数，并进行了分析比较，讨论了五种乙酰胺分子与三种丁二醇分子的相互作用机制。

Thus, introduction of statine has become an efficient strategy for the the design of aspartic protease inhibitors.The unique properties of the ferrocenyl group has made ferrocene and its derivatives very popular molecules for biological applications.Among them there are compounds with antiproliferative effect,antibiotics,pesticidal activity,ect.

二茂铁自被合成以来因其具有许多独特的性质而受到广发的应用，许多二茂铁化合物具有抗菌、抗肿瘤、杀虫等活性，用它取代具有生物活性分子中某些芳香环或杂环可以提高整个分子的活性。

The two-photon absorption cross-sections of these styryl derivatives were determined by Z-scan technique, and the benzothiazolium derivatives exhibited the largest TPA cross-sections (10〓s·cm〓/photon) and the best power limiting ability at high operable incident intensity. The results show that the benzothiazolium derivatives are promising organic compounds as two-photon absorption optical limiting materials. 2. Several organic dyes active to 800nm femtosecond laser with D-π-A structure were designed and synthesized.

研究了它们的上转换荧光、上转换激射和光限幅行为，通过改变染料分子共轭体系的大小，首次实现了在576nm-635nm范围内的双光子上转换激光波长的调节，其中噻唑啉碘盐类二苯乙烯化合物的双光子上转换激射峰（576nm）是迄今在1064nm皮秒激光作用下能够得到的最短波长的激光；阴离子显著改变上转换激射效率，但对上转换荧光峰和激射峰的位置影响很小；增加溶液的浓度，上转换荧光光谱和激射光谱红移，并在一定的浓度范围内，能够有效的提高上转换激射效率；利用Z-扫描技术测定了染料分子的双光子吸收截面，发现苯并噻唑类染料分子的双光子吸收截面高达10〓s·cm〓／photon，而且在较大的入射光强范围内，这类染料分子具有较大的光限幅能力，是一类作为双光子吸收光限幅材料很有潜力的染料分子。

Macrocycle with two aryl oxdiazolesThe structure of this type of macrocyclic compounds with two aryloxdiazoles attached to the nitrogen atom of amino acids is different fromthat of the above compounds.

三。含双噁二唑的大环：在这类分子中两个芳基噁二唑通过氨基酸的氮原子连接成环，而将手性中心和羧基端放于环外，这可提高分子的络合性能。

But we don't care about Battlegrounds.

但我们并不在乎沙场中的显露。

Ah! don't mention it, the butcher's shop is a horror.

啊！不用提了。提到肉，真是糟透了。