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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. 以有機肟類(lèi)化合物為研究對象，利用分子前沿軌道能和分子連接性指數等參數為分子表征因子，對肟類(lèi)化合物的急性生物毒性進(jìn)行定量結果一活性相關(guān)預測。
- 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. 本文以教學(xué)研究為基礎,研究、探討雙烯合成反應活性規律,并在前線(xiàn)分子軌道理論和立體化學(xué)基礎上予以理論分析。
- 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. 采用量子化學(xué)計算方法討論了苯及其吡啶、噠嗪、嘧啶、吡嗪5個(gè)分子的幾何構型、穩定性和前線(xiàn)分子軌道。
- 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. 隨著(zhù)分子共軛鏈的增長(cháng);分子的偶極矩增大;前線(xiàn)分子軌道能級差減小;最大吸收波長(cháng)發(fā)生紅移.
- Molecular Orbital Theory and Pericyclic Reactions: Modern concepts of bonding and aromaticity. 分子軌道理論和周環(huán)反應：關(guān)于化學(xué)鍵和芳香性的現代概念。
- Using the theory of frontier molecular orbits, this article explains clearly stereoselectivity through the examples of electrocyclic reactions. 本文通過(guò)電環(huán)化反出實(shí)例,應用前線(xiàn)軌道理論清楚地解釋了該反應中的高度立體選擇性問(wèn)題。
- This paper analyzes shell electron pair repulsion theory, valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds. 對稀有氣體化合物的分子結構分別用“價(jià)層電子對互斥理論”、價(jià)鍵理論”和“分子軌道理論”進(jìn)行了分析處理。
- 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. 隨著(zhù)Au基組的增大;前線(xiàn)分子軌道能級差減小;其中SDD和CEP-121G基組之間的變化更明顯.
- Molecular Orbital Theory and Crystal Field Theory demonstrated the possibility of the complextion reaction between L-Cys and hemoglobin. 運用分子軌道雜化理論和配合物晶體場(chǎng)理論論證了半胱氨酸和血紅蛋白之間發(fā)生配位反應的可能性。
- By applying the H ckel molecular orbital method in elucidating magnetic property and polarity of ozong molecule in substance. 用休克爾分子軌道法從本質(zhì)上說(shuō)明了臭氧分子的磁性和極性。
- 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 分子的結構、光譜和分子軌道分布特性。
- 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. 該文依據分子軌道理論和固體物質(zhì)的能帶理論,對石油及巖石礦物的熒光性成因進(jìn)行了論述。
- Furthermore, several concepts such as fuzzy irreducible representation and fuzzy generalized parity for molecular orbital with fuzzy symmetry have been put forward. 建立具有模糊對稱(chēng)性分子軌道的模糊表示及其模糊特徵標（模糊廣義宇稱(chēng)）。
- Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... 利用分子軌道從頭算理論和密度泛函理論結合不同理論基組對于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. 葉酸輔酶在酶催化的一碳單元轉移過(guò)程中具有重要的作用,已有大量的實(shí)驗及實(shí)驗模擬對其生物學(xué)功能進(jìn)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. 絡(luò )合結構分析表明，植酸與金屬離子形成絡(luò )合物的穩定性和配體分子軌道與金屬軌道耦合程度有關(guān)；
- Frontier molecular orbital study on photodegradation mechanism of cyanine dyes 菁染料光解機理的前線(xiàn)分子軌道研究
- 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中量子化學(xué)MOPAC -AM1法計算了 7種間苯胺類(lèi)和 8種對苯酚的分子最高占有軌道能EHOMO、分子最低空軌道能ELUMO.
- Everything is quiet on the frontier. 邊境上一切安靜。
