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題 名 | QSPR Analysis of Phenylthio Phenylsulfinyl and Phenylsulfonyl Esters Using Quantum Chemical Semi-empirical Descriptors |
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作 者 | 印春生; 劉樹深; 于紅霞; 王連生; | 書刊名 | Journal of the Chinese Chemical Society |
卷 期 | 49:1 2002.02[民91.02] |
頁 次 | 頁11-18 |
分類號 | 346.01 |
關鍵詞 | Sulfur-containing carboxylates; The octanol water partition coefficients; Reversed phase highperformance liquid chromatography capacity factors; Quantum semi-empirical parameters; Stepwise linear regression analysis; |
語 文 | 英文(English) |
中文摘要 | 中國教育的主要精神以實現人倫關係的美善為道向,朱子的教育以「復性」為目的,讓學者以變化氣全為梯,成就實現自我價值的「為己之學」。本文將以朱子與張載,首先以中庸易傳的觀點解釋變化與氣質二詞的涵義,捻出性善氣惡的人性觀,並以孔子謙德所展現的中和之氣為變化氣質的最高化境。繼之說明變化氣質的途徑為持志、養氣、集義以期養成孟子所謂的浩然正氣。再者以博文約禮、克己復禮、主敬行恕兩面工夫說明集義的內涵。最後以朱子教育門人的具體例證說明其切問近思的教學原則。 後明.徐師增《文體明辨》這種分類法推至成熟完備,分賦為古賦、俳賦、律賦、文賦,對後代文學史漢賦之分分歸類所企求的準確與客觀,但服題材、體裁分類法因優點較多,所以夕數人採取此二種分類法。 代精神、文化內涵及晚唐詩人的心態都有密切關係。 |
英文摘要 | Quantitative structure-property relationships (QSPR) were developed with the quantum semi-empirical descriptors computed by AM1 Hamiltonian in MOPAC7.0 for phenylthio, phenylsulfinyl and phenylsulfonyl esters. Using stepwise regression analysis with a cross-validation procedure, the most potent and informative descriptors were screened out from a group of 19 quantum chemical semi-empirical descriptors, including steric and electronic types, to build QSPR models. Several equations were obtained and used to estimate and predict octanol/water partition coefficients and reversed phase high-performance liquid chromatography (HPLC) capacity factors for a series of 30 similar sulfur-containing compounds. The results indicate that molecular descriptors, including average molecular polarizability (��), energy of the lowest unoccupied molecular orbital (ELUMO), net atomic charge on carbon atoms in the carbonyl (QCO), molecular weight (MW), the most positive atomic charge on hydrogen atom (QH+), and net atomic charge on oxygen atoms in the group -NO2 (QNO2) are the main factors affecting the octanol/water partition coefficients of the compounds under study. And quantum descriptors, covering the most negative atomic charge on an atom (Q-), net atomic charge on carbon atoms in the carboxy (QCOO), molecular weight (MW), heat of formation (HF), the most positive atomic charge on a hydrogen atom (QH+), and total energy (TE), are the main factors affecting HPLC capacity factors of these compounds. Rational mechanisms for the two physico-chemical properties of the sulfur-containing carboxylates were discussed and interpreted. |
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