- 期刊
蘋果酸構形異構物及分子內氫鍵之研究
Theoretical Study of Conformers and Intramolecular Hydrogen bonding for Malic Acid
摘要
以Gaussian 94套裝軟體選用B3LYP/6-3 1G **法對蘋果酸分子CH(OH) COOHCH_2COO H進行構形異構物研究，以幾何優選及頻率計算之正值認定求得十四個構形異構物。由於官能基及其相對關係的差異，分子內形成不同型的五及七環型之氫鍵與-C0_2H四環型官能基內氫鍵。本文同時使用傳統的異構物能差法及我等發展之＂區域化鍵分佈分析法＂進行氫鍵之分析比對，並以O-H及C=O鍵增長及特性頻率變小作為佐證，發覺後者之分析及氫鍵之認定較為精細而可靠。
並列摘要
The B3LYP/6-31 G** method selected from Gaussian 94 package was employed to study the conformers of malic acid (CH(OH)COOHCH2COOH). Fourteen conformers are found through the calculations of optimization and frequencies (in term of real and positive values). It is found that different functional groups and different relative orientations can form five-/seven-membered and -C0_2H four-membered intramolecular hydrogen bonds in molecule respectively. In order to analyze and compare the strength of hydrogen bonds, two methods, ＂the energy differences of various optimized structures＂, a traditional method, and ＂the localized hydrogen bonding analysis＂, which has been introduced by us, are applied herein. Such strength of hydrogen bonding will be also proved by the elongation of bond distances between O-H and C=O and by the decreasing of characteristic frequencies (vc = o, VO-H). In this study, all evidences prove that the method of ＂the localized hydrogen bonding analysis＂ is more precise and reliable than the traditional method.
延伸閱讀
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