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- 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。
- This paper analyzes shell electron pair repulsion theory, valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds. 对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、价键理论”和“分子轨道理论”进行了分析处理。
- Molecular Orbital Theory and Crystal Field Theory demonstrated the possibility of the complextion reaction between L-Cys and hemoglobin. 运用分子轨道杂化理论和配合物晶体场理论论证了半胱氨酸和血红蛋白之间发生配位反应的可能性。
- By applying the H ckel molecular orbital method in elucidating magnetic property and polarity of ozong molecule in substance. 用休克尔分子轨道法从本质上说明了臭氧分子的磁性和极性。
- The basic geometry structure, the vibration spectra and molecular orbital density of the C20 fullerene molecule have been studied. 利用密度泛函方法研究了富勒烯 分子的结构、光谱和分子轨道分布特性。
- The article deals with the oil and rock mineral property according to the molecular orbit theory and the energy band theory of the solid material. 该文依据分子轨道理论和固体物质的能带理论,对石油及岩石矿物的荧光性成因进行了论述。
- Furthermore, several concepts such as fuzzy irreducible representation and fuzzy generalized parity for molecular orbital with fuzzy symmetry have been put forward. 建立具有模糊对称性分子轨道的模糊表示及其模糊特徵标（模糊广义宇称）。
- Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... 利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N-H...
- One carbon unit transfer reaction of imidazolinium with 1,2 diaminobenzene has been studied with PM3 semi empirical molecular orbital calculations in this paper. 叶酸辅酶在酶催化的一碳单元转移过程中具有重要的作用,已有大量的实验及实验模拟对其生物学功能进行了研究分析。
- The structural comparison of the studied complexes indicated that their stabilities were related to the extent of coupling between ligand molecular orbit and metal orbit. 络合结构分析表明，植酸与金属离子形成络合物的稳定性和配体分子轨道与金属轨道耦合程度有关；
- Energy of the highest occupied molecular orbital ( E HOMO ) and energy of the lowest unoccupied molecular orbital ( E LUMO ) of 6 m-anilines and 7 p-phenols were calculated by quantum chemical method MOPAC 6.0-AM1 in Chems 3D software. 采用Chems 3D中量子化学MOPAC -AM1法计算了 7种间苯胺类和 8种对苯酚的分子最高占有轨道能EHOMO、分子最低空轨道能ELUMO.
- The reaction mechanisms of displacement reaction and epoxidation reaction during the synthesis of 5-oxatricyclo[7.4.1.03,7]tetradeca-1,3(7),8,10,12-pentaene have been studied by using ab initio molecular orbital theory and density functional theory(DFT). 用从头计算方法和密度泛函理论(DFT)研究了5-氧杂三环[7.;4
- Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy gap of a series of dimension-variational single wall carbon nanotubes m=n=3,4,5,6,7,8,10 were computed. 选取 m=n=3,4,5,6,7,8,10 等结构的 armchair型碳管,采用 AM1 方法对最高已占据分子轨道 HOMO和最低空余轨道LUMO能级以及其能量进行系统计算和分析,其结果与实验结果一致。
- 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.
- We measure the lowest unoccupied molecular orbit (LUMO) and the highest occupied molecular orbit (HOMO) of PBD and Alq3 by electrochemistry cyclic voltammetry and optical absorption. 利用电化学循环伏安法和光吸收分别测定PBD和Alq3最低空分子轨道(LUMO)和最高占据分子轨道(HOMO)。
- Molecular orbitals describe the location of electrons in a molecular environment under the influence of more than one nucleus. 分子轨道可用来描述分子中在多个核作用之下电子定域情况。
