量子化学

A series of sulfanilamide group substituted derivatives were optimized on the basis of the semi-empirical quantum chemistry PM3 method.

以量子化学半经验PM3法对含磺胺基的一类有机化合物分子进行了几何构型优化，计算了分子的二阶非线性光学系数和电子转移，讨论了磺胺基在非线性光学材料设计中的特点和作用以及不同的取代基及取代位置对分子二阶非线性光学系数的影响

Topological indexes of A , B , C and D were all obtained from the different combination of topological vertex degree. A QSAR equation for this series of compounds was established based on the multi-linear regression method and a new group of autocorrelation topological indexes. The results showed that the biological activity is linearly correlated with the volume and branching size of the quinclorac derivatives. Finally, new herbicide was designed based on all QSAR results.

针对应用经典结构参数和量子化学参数得出的结果不够理想的问题，对点价自相关拓扑指数进行了研究，建立了一组新型的点价自相关拓扑指数A、B、C、D；首次将该指数用于除草剂氯喹酸酯类化合物的定量构效关系研究中，建立了很好的定量构效关系方程，综合分析所有的QSAR结果设计出了潜在的新型除草剂氯喹酸烯丙酯。

The main aim is to compare topological index with quantum descriptors in the process of prediction of PCBs properties. At the same time, generalized correlation coefficient was attained to describe the diversity characters of two kinds of descriptors.

通过计算拓扑指数与量子化学参数的广义相关系数，比较了两类参数之间的差异性，同时通过对多氯联苯系列的几类重要的物理化学性质的预测，比较了两类结构参数在QSAR研究中的不同作用。

Using the density functional theory,the reaction of chlorine trifluoride with water of different proportion was studied.

应用量子化学密度泛函理论，对ClF3和H2O在不同比例下的反应进行了研究。

A QCISD/6-311＋＋G//B3LYP/6-311＋G method was employed to reveal the reaction mechanism and to predict the micro-dynamics character of the unimolecular decomposition of H2FCS.

采用量子化学QCISD/6-311++G//B3LYP/6-311+G方法研究了H2FCS单分子分解反应的微观动力学性质，构建了反应势能剖面。

Finally: Through using quantum chemistry theory explanation sulphur ureide class weed killer molecular structure and physiological characteristic relations

结果：通过利用量子化学理论解释磺酰脲类除草剂分子结构与生理特性的关系

The factors A and the rate constants are given at temperature range of 200-1200 K.The results in-dicate that the loss of aβ-hydrogen from 2-hydroxyethyl radical to yield vinyl alcohol and that a 1,3-hydrogen shift to form ethoxy radical have close A factors and rate constants.

用量子化学结果和Eyring过渡态理论计算了200－1200K温度范围内，标题反应的A因子和速度常数，结果表明，2－羟乙基脱去β－H生成乙烯醇与其经［1，3］重排生成乙氧基有相近的A因子和速度常数，且常温下速度较慢，反应难以进行。

Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method.

同时，运用量子化学计算了山酮分子的物化参数，并选择相互作用能、疏水常数(log P；其中P为正辛醇-水分配系数)和山酮分子总能量作为分析结构-电泳迁移定量关系的物化参数，用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β-CD 和磺酸化β-CD间的分子识别过程。

Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method. Among the physicochemical parameters, interaction energy, the logarithms of octanol-water partition coefficient and total energy of xanthone molecules were selected to investigate the separation mechanism and describe molecular recognition process between the xanthones and the CDs in CZE by means of quantitative structure-electromigration relationships.

同时，运用量子化学计算了山酮分子的物化参数，并选择相互作用能、疏水常数(log P；其中P为正辛醇-水分配系数)和山酮分子总能量作为分析结构-电泳迁移定量关系的物化参数，用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β-CD 和磺酸化β-CD间的分子识别过程。

The third part is abased on quantum chemistry.

三、将量子化学应用于QSAR研究。

However, as the name（read－only memory）implies, CD disks cannot be written onorchanged in any way.

然而，正如其名字所指出的那样，CD盘不能写，也不能用任何方式改变其内容。

Galvanizes steel pallet is mainly export which suits standard packing of European Union, the North America. galvanizes steel pallet is suitable to heavy rack. Pallet surface can design plate type, corrugated and the gap form, satisfies the different requirements.

镀锌钢托盘多用于出口，替代木托盘，免薰蒸，符合欧盟、北美各国对出口货物包装材料的法令要求；喷涂钢托盘适用于重载上货架之用，托盘表面根据需要制作成平板状、波纹状及间隔形式，满足不同的使用要求。