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- Highest occupied molecular orbital energy (Ehomo) of frontier molecular orbital (FMO), molecular connecticity (nXv) indices and partition coefficients (Kow) of organic chemicals were used to study the structure and activity of some new oximido compounds. 以有机肟类化合物为研究对象，利用分子前沿轨道能和分子连接性指数等参数为分子表征因子，对肟类化合物的急性生物毒性进行定量结果一活性相关预测。
- On the ground of teaching and study,this paper investigates the activated law of diene Synthesis reaction On the basis of frontier molecular orbital theory and stereochemistry some theoretical analyse ares given. 本文以教学研究为基础,研究、探讨双烯合成反应活性规律,并在前线分子轨道理论和立体化学基础上予以理论分析。
- Based on quantum chemistry calculative methods,the geometric structure,stability and frontier molecular orbital of benzene,pyridine,pyridazine,pyrimidine and pyrazine are discussed in this paper. 采用量子化学计算方法讨论了苯及其吡啶、哒嗪、嘧啶、吡嗪5个分子的几何构型、稳定性和前线分子轨道。
- With the increase of conjugated chains,dipole moments increase,however,the energy gaps of frontier molecular orbital decrease and the maximal absorption wavelength shows bathochromic effect. 随着分子共轭链的增长;分子的偶极矩增大;前线分子轨道能级差减小;最大吸收波长发生红移.
- Using the theory of frontier molecular orbits, this article explains clearly stereoselectivity through the examples of electrocyclic reactions. 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。
- Meanwhile, with increasing the basis sets of Au, the energy gap of frontier molecular orbitals decreased, which can be observed clearly for the SDD and CEP-121G basis sets. 随着Au基组的增大;前线分子轨道能级差减小;其中SDD和CEP-121G基组之间的变化更明显.
- Frontier molecular orbital study on photodegradation mechanism of cyanine dyes 菁染料光解机理的前线分子轨道研究
- Keywords Frontier Molecular Orbit;Electrocyclization;Stereoselectivity; 前线分子轨道;电环化;立体选择性;
- Keywords perturbation molecuar orbital theroy frontier molecular orbital theroy polymerization phenylethylene; 微扰分子轨道理论;前线轨道理论;聚合反应;苯乙烯;
- Keywords Oximido compounds;QSAR;Frontier molecular orbital energy;Molecular connectivity; 肟;毒性;结构化学;分子前沿轨道能;分子连接性;
- Keywords binuclear metallo phthalocyanine;catalytic activity;frontier molecular orbital; 双核金属酞菁;催化活性;前线分子轨道;
- Keywords Ricin A-chain （RTA ）;Functional region;Semi-empirical quantum chemical AM1;Frontier molecular orbital; 蓖麻毒素A链;功能域;半经验量子化学AM1;前线分子轨道;
- Keywords Density functional theroy;Ab initio;Oxamide;Standard variance;Atomic charge population;Frontier molecular orbital; 划酰胺;原子电荷布居;标准差;前线分子轨道;
- Keywords coumarin;density functional theory;time-dependent density functional theory;frontier molecular orbital;electronic absorption spectrum; 香豆素;密度泛函理论;含时密度泛函理论;前线分子轨道;电子吸收光谱;
- Keywords benzimidazole derivative;doublet system;Density Function Theory（DFT）;frontier molecular orbital;natural bond orbital; 苯并咪唑衍生物;二重态;密度泛函理论;前沿分子轨道;自然键轨道;
- frontier molecular orbital 前沿分子轨道
- frontier molecular orbit 前线分子轨道
- the frontier molecular orbit 前线分子轨道
- Molecular Orbital Theory and Pericyclic Reactions: Modern concepts of bonding and aromaticity. 分子轨道理论和周环反应：关于化学键和芳香性的现代概念。
