分子

The thermal decomposition trajectories of s- tetrazine molecule and its five derivatives were simulated by ab initio molecular dynamics method to acquire the possible decomposition pathways and identify their relative importance.

采用从头算分子动力学方法，对均四嗪分子及其5种衍生物分子的热分解轨迹进行了模拟，获得了它们的各种热分解途径及其难易程度。

The main points of thedissertations are summarized as follows:1、Synthesis of TAP-BTE zinc complex with photochromic property and its application in non-destructive readoutA photochromic 1,2-bisthienylethenes substituted tetraazaporphyrinato zinc complex, 2,3,7,8,12,13,17,18-octakis(2\',4\',5\'-trimethyl-3\'-thienyl)tetraazaporphyrizine zinc,was synthesized by "one-pot" reaction,and was characterized by spectroscopic methods as well as the elemental analysis.

本论文的研究目的在于如何将二噻吩乙烯基团连接到卟啉、酞菁等大环分子上面，这一方面有利于光致变色性能的提升，另一方面也使得基于大环分子π-π作用的分子自组装成为可能。

To better understand and utilize this kind of transposable element, both bioinformatics and molecular biology methods are employed to identify and characterize MITEs in wheat genome.

为了更好地理解和利用这类转座元件，本文综合利用生物信息学与分子生物学方法，对小麦基因组中MITE元件的分子特征进行了研究，并利用它开发出了一种新型的分子标记。

A isotherm of a monolayer at air-water interface for a quaternary ammonium salt type trimeric surfactant (shortly called 12-2-12-2-12) was investigated by the Langmuir balance technology. The surface tension at collapse pressure,γ, and the molecular limited area, A, were determined and compared with the surface tension of the surfactant solution at CMC concentration,γ.

利用Langmuir膜天平研究了季铵盐三聚表面活性剂12-2-12-2-12在空气－水界面单分子膜的表面压－分子面积等温线，得到它的崩溃压对应的表面张力γ(下标 collapse)和分子极限面积A。

In addition, the four-armed macrocyclic guest forms a complex with molecular cage, in which each of the limbs of the guest protrudes from a unique macrocyclic face of the host to result in a turtlelike supramolecular complex.

我们亦成功地合成具有四突出取代基的小环分子并以之与笼状冠醚分子错合形成独特的类&乌龟&形的超分子错合体。

The interaction between bovine serum albumin and such a natural pharmaceutical homologue as coumarin, umbelliferone and aesculetin was investigated using fluorescence spectroscopy and ultraviolet spectroscopy.

运用荧光光谱、紫外光谱法研究了三种香豆素中药小分子与牛血清白蛋白的相互作用。实验结果表明，香豆素类小分子能够插入BSA分子内部与BSA形成基态复合物导致BSA内源荧光猝灭，猝灭机理主要为静态猝灭和非辐射能量转移。

The research indicated that, the structure inside the pure C8TES SAM was indeed loose and unassembled completely, the molecule density inside the SAM was very low, which would result in an ultra-low surface contact angle, only 20～21°, on the C8TES SAM surface.

我们的研究表明，由于C8TES分子头部三个乙氧基形成的空间(来源：b5e5ABe3C论文网www.abclunwen.com)位阻的影响，C8TESSAM的内部处于一种不完全组装的松散状态，所形成的自组装单分子膜内分子密度偏低，造成C8TES SAM的表面接触角偏低，只有20～21°。

In this dissertation, the efforts were focused on design and synthesis of chiral tmsymmetrical urea, cholic acid and heteroaromatic molecular tweezers and their molecular recognition as well as enantioselective recognition. A series of useful and creative results have been obtained.Three new types of chiral molecular tweezers containing unsymmetrically disubstituted urea unit, four new types of chiral molecular tweezers based on steroid cholic acid and one type of heteroaromatic molecular tweezers involving multiple hydrogen-bonding site have been designed and synthesized.

本文致力于新型手性不对称脲、胆甾和芳杂环类分子钳受体的设计合成及其对阴离子、中性分子和手性分子的识别及对映选择性识别性能研究，取得了一系列具有重要学术意义与应用前景的创新性结果。

Based on the analysis of the Jahn-Teller effect, vibronic interaction and the resolution of group representations, the possible geometrical configurations of 〓 have been derived for the first time. The Gaussian-98 program has been used to optimize the geometrical configurations of 〓 based on B3LYP/6-311G method. It is found that there are at least six different stable geometrical configurations for 〓 The results show that the multiplicity of 2S＋1=7 for cluster 〓 is the most stable state among the eight geometry configurations.

基于多体项展式理论方法，研究得到了〓、HZrCo和〓三原子分子的分析势能函数，这些分析势能函数正确反映了它们的结构特点，可用于研究HZrCo、〓和〓的微观分子反应动力学。3从群的分解与直积理论出发，通过Jahn-Teller变形，vibronic相互作用以及群表示的分解的分析，首次导出了Jahn-Teller效应引起D〓和〓构型〓分子几何构型变化及其可能的电子状态。

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。

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。