分子空间构型

本文研究的预测分子空间构型的方法是以杂化轨道理论为基础，根据电子配对原理，简明、准确地预测ABn型分子的空间构型。

Based on the hybridized orbital theory and electron partnership theory , a method for predicting molecular geometries is proposed Using it , the geometries of molecules with AB_n can be predicted simply and correctly .

判断分子空间构型的简便方法&价层电子对互斥理论简述

The Simple Method to Judge the Types of Molecule Space

预测分子空间构型的一种简便方法

A simple method of prejudging molecular spatial arrangement

本文阐述了价电子对互斥理论的基本要点和判断分子空间构型的规则；

This paper analyses the basic formula of valence-shell electronic repulsion theory and discuses the laws of the geometry configuration of molecule .

对硝酸硫胺晶体产品进行了X射线晶体衍射，得到了硝酸硫胺的晶体结构数据以及分子的空间构型。

The crystal structure of thiamine nitrate was measured by the X-ray diffraction .

NO2、N2O4分子的空间构型和键合作用

Spatial Configurations and Bonding Effects of NO_2 and N_2O_4

分子的空间构型

Spatial Configuration of Molecules

因此，为了构建正确的熔体微观结构模型必须首先对熔体内分子的空间构型进行统计分析。

According to this recognition , in order to make a correct micro-structural model for melt it is necessary to perform at first a statistic analysis of the configurations of the melt .

结果表明，经改进后的EHMO计算通式，用于研讨分子的稳定空间构型时，所得结果与实验值间误差不大于30%。

The calculated results are quite satisfactory . The departure of the result of the general formula of modified EHMO theory from the experimental value is less than 30 % , when it is used to study the problems concerning the stable space configurations of molecules .

最后，我们研究了基于同一分子在不同空间构型下形成的三个不同的分子器件的电子输运特性及整流效果。

At last , we investigate the electronic transport properties and rectifying performance of three different molecular devices based on different molecular configurations resulted from the same molecule .

结论添加剂的水溶性、分子量大小及空间构型等对于聚合物基质的孔隙结构具有决定性作用，而这些孔隙结构的特征又影响着药物释放机制以及释放动力学模式。

Conclusion Water-solubility , molecular size and steric configuration of the additives are the important determinants in generating various types of pore structures in polymer matrix which in turn affect the release mechanism and release kinetics .

在分子结构理论中，杂化轨道理论在多原子分子的空间构型被实验确定后，能够根据一定的假设给出合理的解释；

In the modern molecular structure theory , the hybridization theory can be applied to explain the structure of polyatomic molecules after it has been determined by experiment .

从所得结果以及两种染料的分子结构的差异可猜测，此两种染料对于DNA分子的空间构型的要求程度不同。

From these results and from the difference in the chemical structures of these two dyes we may suggest that pyronin would not set up such strict claim to the molecular spatial configuration of DNA as in the case of methyl green .

用杂化轨道理论和分子轨道理论阐明了氮的氧化物成键类型，给出了分子空间构型及结构数据的解释。

The spatial configurations and bonding effects of Oxides of Nitrogen were explained by using the Valence-shell Electron Repulsion Theory , Hybrid-orbital Theory and Molecular orbital Theory .

分子电子学是指用分子制作信息处理器件，来研究基于分子特定空间构型的电学性质。

With molecules as a drive of information processing , lots of electronic characters in the molecular devices are researched in the molecular electronics .

回转半径与平均相对分子质量的大小没有必然的联系，而更多的是依赖于分子的空间构型。

There is no necessary link between the gyration radius and average relative molecular weight , and the gyration radius is more reliant on the spatial configuration of heavy oil molecule .

首先用自由团簇计算法计算了一个含半胱氨酸和水分子的系统的电子结构，通过调节水分子的空间位置，求得能量最低的Cys与水分子的相对空间构型。

First , the electronic structure of the cluster containing Cys and water molecules is calculated .