前线轨道

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 .

这意味着色素分子与蛋白链之间的相互作用对蛋白链前线轨道的贡献没有影响，但却能影响相应色素分子的ELUMO能级。

It means that the interaction between pigment molecules and protein chains do not influence the contribution to the frontier orbitals of protein chains explicitly , but influences the corresponding E LUMO levels significantly .

H，F的吸附排列在50%覆盖度下更倾向于沿管轴的锯齿状连续排列，而非垂直于管轴的环状排列，这些吸附排列结构与各纳米管骨架模型前线轨道拓扑图存在对应关系。

Under 50 % covering , the fluorine atoms tend to add along the tube axis in a zigzag form instead of around the circumference of the tubes , corresponding to the frontier orbital topological diagram of each model .

根据测得的循环伏安曲线并结合紫外光谱的带隙，计算出它们的前线轨道HOMO和LUMO能级。

According to the cyclic voltammetric curves and absorption spectra band gap , we calculated their frontier molecular orbital , HOMO and LUMO energy level .

基于集居数、自然键轨道（NBO）、分子总能量和前线轨道能量等电子结构参数对该化合物若干性质进行了探讨。尤其揭示了分子中NNO2键所表现出的最大活性。

Molecular properties are discussed on the basis of population analysis , natural bond orbital analysis , total energies and the frontier molecular orbital energies .

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 .

用热重分析（TG）和差热分析（DTA）技术对材料在氮气中的热稳定性进行了研究，并进一步用量子化学从头算方法，对电离热（Ip）和前线轨道能进行了计算。

Through thermal gravity ( TG ) and differential thermal analysis ( DTA ), the thermal stability of the condensed polymers was performed in the presence of N 2 . The ionization energy and advanced linear orbital level were calculated by quantum chemical initial calculation method .

其前线轨道决定了ATP具有较高的位能和活性，容易水解释放出分子内部的自由能，转化为低位能、混乱度更大的ADP和Pi，从而供给生物体所需能量。

The battlefront orbit determines that ATP have higher potential energy and activity , tends to hydrolyze , releases inner free enthalpy stored in molecules and transforms into ADP and Pi with lower potential energy and bigger entropy , then supply energy for organisms .

在分析前线轨道能（EHOMO，ELUMO）和能量差（ΔE）的基础上对五种硝酸酯的相对热稳定性大小进行了评估。

The relative thermal stability ordering of the five nitrates was estimated on the basis of the frontier orbital energy ( EHOMO , ELUMO ) and the energy gap (Δ E ) .

并通过分析轨道能量、前线轨道电荷密度、电荷分布、分配系数lgP、极化率Polar等量化参数与缓蚀效率的关系，进一步阐明了药剂的缓蚀作用机理；

And clarified the inhibiting mechanism farther by analyzed the correlation between the inhibition efficiencies and some quantum chemical parameters , such as orbital energy , charge density of frontier orbital , charge distribution , distributive coefficient , polarizability ;

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 .

玄武岩纤维/硅烷偶联剂KH560表界面的OH~-布居数和前线轨道

OH ~ - Mulliken Number And Homo-Lumo of The Interface between Basalt Fibre And Silicon Coupling Agent KH-560

结果表明，目标分子的前线轨道主要由C60部分决定，C60母体与加成基团之间存在较强的分子内电荷转移，C60部分是电子受体，吩嗪环部分为电子给体。

The calculated results indicate that the frontier molecular orbitals of C60 moiety dictated those of molecules 1 ~ 8 . There exists stronger intramolecular electron transfer , with C60 moiety as the electron acceptor while phenazine and anthracene the electron donors .

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 .

计算表明，添加剂分子的前线轨道能级，Mulliken键级，原子净电荷等参数与其极压抗磨性能之间有密切关系；

The calculation indicated that their property of extremely-pressure ( EP ) and anti-wear property ( AW ) are closely related to their geometry structure , frontier orbital energy , atomic net charge and Mulliken bond order .

通过对前线轨道组成进行自然布居分析，揭示了硫靛染料的发光均源自分子中HOMO-LUMO（π→π）电子跃迁。

In addition , the frontier molecular orbital composition was analysed by natural population analysis ( NPA ), which indicated that the emission of thioindigo originated from the electronic HOMO-LUMO ( π→π ) transitions .

采用耦合微扰（CPHF）方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。

The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF / 6-31G level by coupled perturbed Hartree-Fock ( CPHF ) method .

通过对复合物相互作用能、Mulliken电荷布居、前线轨道的计算，分析了不同功能单体对制备铜离子印迹聚合物的影响，实验表明计算结果与实验结果一致。

The effect of the functional monomer on the imprinting efficiency of MIP was known by analyzing interaction energy , Mulliken charges populations and the frontier molecular orbital of their complex . And the results from the theoretical model agreed well with those from experiments .

用从头算法计算了乙烯和环丙烷的各分子轨道的H-F力，指出了H-F力与分子轨道不可约表示闻的关系，提出了用前线轨道的H-F力判断激发态分子构型畸变的方法。

The bonding properties are analysed . The relation between the H-F force and the MO 's irreducible representation is presented , a method to decide the molecular geometric configuration variation of excited states by the frontier MO 's H-F force is suggested .

用HF-LCAO-MO方法计算醇、酸、胺、酯4类油性剂和常见金属的原子簇模型，从前线轨道能级、分子轨道组成等方面研究了不同极性基团的润滑机理。

We investigated alcohol , acid , amine , ester and several kinds of normal metal clusters by using the HF-LCAO-MO method for the lubricate mechanism of different polarity bases , through the frontier orbital energy levels and its composition .

在气相条件下计算了分子的半径及分子的体积，并在气相、水和甲醇介质中计算了分子的偶极矩、分子中原子的M櫣lliken电荷、分子的前线轨道。

The molecular radius and molar volume in gas , the dipole moment in gas , water and methanol , the sum of negative M ü lliken charges and the frontier molecular orbital ( LUMO and HOMO ) were also calculated at the same level .

前线轨道在黄铜矿捕收剂开发中的应用

Application of frontier orbital in developing new collectors of chalcopyrite

正则波函数的前线轨道呈现π键性质。

The frontier orbitals of canonical wave functions manifest π bond character .

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 .

总态密度、前线轨道布居等，讨论了它们的催化活性。

State density and population of frontier orbitals .

若干有机分子构象的前线轨道分析

Frontier Orbital Analysis on Some Organic Molecular Conformation

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

钴卟啉催化剂的前线轨道能级与其催化活性的相关性研究

Study on the Correlation between Molecular Frontier Orbital Energy and Catalytic Activity of Cobalt Porphyrins

非环共轭体系的前线轨道能量

Frontier orbital energies on noncyclic conjugated systems