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題 名 | 丙酮酸之理論研究:構形異構物,甲基超共軛及甲基轉動能障=Theoretical Study of Pyruvic Acid: Conformers, Methyl Hyperconjugation and Methyl Rotation Barriers |
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作 者 | 徐雙富; 陳成; 陸開泰; | 書刊名 | 中正嶺學報 |
卷 期 | 28:2 2000.03[民89.03] |
頁 次 | 頁151-158 |
分類號 | 348.221 |
關鍵詞 | 丙酮酸; 甲基超共軛; 甲基轉動能障; Ab initio 法; 區域化鍵分佈分析法; Pyruvic acid; Methyl hyperconjugation; Methyl rotation barriers; Ab inito calculation; Localized hydrogen bonding analysis method; |
語 文 | 中文(Chinese) |
中文摘要 | Ab initio法之MP2/6-31G**及密度汎函數理論的B3LYP/6-311+G(2d,p)及B3LYP/ 6-31G** 等三種計算方法,對丙酮酸分子進行構形異構物,過渡態及甲基超共軛研究。計算 結果顯示相疊構形比相錯構形穩定, 證明甲基超共軛在此分子中極具重要性。 運用相同的 ab initio 及密度汎函數理論計算方法,我們亦研討甲基內轉動過程中之能障。計算結果發 現因其能障非常低,致使兩相疊構形之間能自由快速的轉換。 |
英文摘要 | Ab initio MP2/6-31G** and density functional theory B3LYP/6-31G** and B3LYP/6-311+G(2d,p) calculations have been carried out to investigate the conformers, transition states and methyl hyperconjugation of pyruvic acid. It is proven in these calculations that the eclipsed form is more stable than the staggered form. This result indicates that methyl hyperconjugation effect is important in this molecule. We also studied the energy barriers of the methyl internal rotation processes with the same ab initio and density functional theory methods. It is found that the barriers are not very high, which brings the two eclipsed structures to a free and rapid internal rotation between them. |
本系統中英文摘要資訊取自各篇刊載內容。