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頁籤選單縮合
題 名 | 乳酸之構形異構物及分子內氫鍵之研究=Theoretical Study of the Conformal Isomers and Intramolecular Hydrogen Bonding Effects of Lactic Acid |
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作 者 | 陳成; 徐雙富; 許福生; | 書刊名 | 中正嶺學報 |
卷 期 | 28:1 1999.09[民88.09] |
頁 次 | 頁51-57 |
分類號 | 348.221 |
關鍵詞 | 乳酸之構形異構物; 分子內氫鍵; 官能基內氫鍵; B3LYP/6-31G[fec8][fec8]法; 區域化鍵分佈分析法; Lactic acid; Inter-functional groups hydrogen bond; B3LYP/6-31G[fec8][fec8]level; Localized hydrogen bonding analysis; |
語 文 | 中文(Chinese) |
中文摘要 | 以Gaussian 94套裝軟體選用B3LYP/6-31G**法對乳酸分子進行構形異構物研究。 以最佳化幾何優選及頻率計算求得七個構形異構物。並發覺形成非平面氫鍵環之L�烊�陘咾�� 、L�ㄛ陞炙k旋立體異構物,該兩對異構物有微小的能差是基於不對稱碳上甲基之立體作用 不同而產生。為了更進一步探討分子內氫鍵,我們運用〞區域化鍵分佈分析法〞去分析此分 子各異構物間與分子內氫鍵之關係。所有計算結果顯示,此分子形成穩定分子與分子內氫鍵 有密切關係。 |
英文摘要 | The B3LYP/6-31G** method selected from Gaussian 94 package has been employed for studying the conformal isomers of lactic acid molecule. Seven conformal isomers are identified by both the optimization and frequencies type calculations. The structures of L�畝nd L��, and structures of L�淮nd L�λorm two pairs of stereo-isomers. The slight energy differences between these two pair isomers are due to steric effect of the methyl group connected to asymmetry carbon. Semiempirical type localized hydrogen bonding analysis of various structures are performed. All the localized hydrogen bond order and localized hydrogen bond energies are calculated and compared. The results indicate that the hydrogen bonding effects are very important for the structural formation of lactic acid molecule. |
本系統中英文摘要資訊取自各篇刊載內容。