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- the frontier molecular orbit 前线分子轨道
- 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.
- Keywords Frontier Molecular Orbit;Electrocyclization;Stereoselectivity; 前线分子轨道;电环化;立体选择性;
- 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.
- The car was turned back at the frontier. 汽车在边境处被拦住了。
- The frontier ranges from the northern hills to the southern coast. 边界从北部山地一直延伸到南部海岸。
- The frontier range from the northern hill to the southern coast. 边界从北部山地一直延伸到南部海岸。
- We must show our passports at the frontier. 在边境我们必须出示护照。
- frontier molecular orbit 前线分子轨道
- Professor Field was devoted to the exploration of the frontier of Medicine. 菲尔德教授致力於探索医学研究的新领域。
- Only to bring back grapes from over the frontier. 空见蒲桃入汉家。
- Troops are being massed on the frontier. 军队正在边境集结。
- Everything is quiet on the frontier. 边境上一切安静。
- That's the Frontier Defense Inspection Station. 那是边防检查站。
- 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
