前线轨道理论

首先利用密度泛函理论计算了1,8二巯基芘分子的电子结构及其和Au表面的相互作用，再利用前线轨道理论和微扰理论定量地确定了该分子和Au表面的相互作用能常数。

Density functional theory is employed to obtain the electronic structures of the molecule and the extended molecule . Then the frontier orbital theory and the perturbation theory are used to determine the interaction energy between the molecule and the gold surface quantitatively .

其次，根据分子前线轨道理论分析了SWNT-OH与四种分子发生吸附作用的难易程度。

Second , the difficulty levels of interaction between SWNT-OH and four types of molecules have been analyzed according to the molecular frontier orbital theory .

用硬软酸碱理论和前线轨道理论解释了T-2K的高捕收能力和强选择性。

The high collecting strength and good selectivity of T-2K is explained using the theory of hard soft acid base and the theory of frontier molecular orbit .

构型可以根据前线轨道理论得到理解。

The adsorbate geometries are understood in the light of the frontier orbital theory .

用前线轨道理论判断周环反应规律的简单方法

A convenient method with frontal orbit theory to predict the law of pericyclic reaction

自由基-分子加成反应活性的前线轨道理论研究

The study of the reactivity of radical molecular addition reaction using front orbit theory

本文通过电环化反出实例，应用前线轨道理论清楚地解释了该反应中的高度立体选择性问题。

Using the theory of frontier molecular orbits , this article explains clearly stereoselectivity through the examples of electrocyclic reactions .

前线轨道理论是近年发展起来的一种简化且有效的分子轨道理论。

Frontier molecular orbital theory is a molecular orbital theory , simple and effective , which has been developed in the recent years .

利用分子前线轨道理论和微扰方法定量地确定了分子与金属的相互作用能参数。

We have accurately determined the coupling constant between the molecule and electrodes by using the frontier molecular orbital theory and the perturbation method .

运用前线轨道理论解释了软硬酸碱原理，并利用软硬酸碱原理解释了超分子化合物的稳定性，及电子原子种类对离子选择性的影响。

The frontier orbital theory was used to explain the soft hard acid base principles , and the soft hard acid base principles were used to explain the stabilities of supramolecular chemical compounds .

应用前线轨道理论和成键三原则研究了羟基自由基引发下马来酸酐聚合过程中α-羟基丁二酸酐基自由基活性中间体参与反应的可能性及其自由基聚合反应机理。

The possibility of reaction of active HOSA radical on polymerization process of MA induced by hydroxyl radical and the mechanism of radical polymerization of maleic anhydride were studied on the basis of the Frontier Orbital Theory and Three Bonding Principles .

硫化矿－溶液界面电子转移的前线分子轨道理论讨论

Frontier molecular orbital theory consideration for electron transfer process across sulfide mineral-solution interface

根据前线分子轨道理论，对实验结果提出了定性的解释。

The result is explained qualitatively with the theory of frontier molecular orbital .

用前线分子轨道理论分析了反应的活性原子和活性键。

The active atoms and bonds of reaction were provided by frontier molecular orbital theory .

由前线分子轨道理论分析了反应的活性原子和活性键，运用轨道能量近似原则讨论了有机二硫化物与铁原子的作用方式；

The interaction pattern between the organic disulfide compounds and iron atom cluster was discussed based on the approximate rule of orbital energy .

运用前线分子轨道理论从微观电子结构层次上分析了环氧乙烷阴离子聚合机理；

The mechanism of anionic polymerization reaction of ethylene oxide was analysed on the basis of electronic microstructures by using frontier orbital theory .

反应的方位选择性用前线轨道（FMO）理论进行了解释。

The regioselectivity observed in the reaction was explained in terms of FMO theory .