丙二酸及其離子之理論研究：構形異構物及分子內氫鍵

本研究以ab initio法的MP2 /6-31G**及密度汎兩數理論的B3LYP/6-311 + G (2d. p)及的LYP/6-31G**三種計算方法，求得丙二酸及其離子各路定態結構的能量、鍵長、鍵角及頻率等。為了更進一步探討丙二酸及其離子各構形異構物間與分子內氫鍵之關係，本文同時使用傳統的“異構物能差法”及我等發展之“區域化鍵分佈分折法”。計算結果顯示，在六個異構物中以同時具有一個六環形及一個四環形雙氫鏈的異構物的為穩定，內二酸負一價離子的最穩定結構具有特別強的分子內氫鏈。

關鍵字

丙二酸； ab initio法； DFT法；區域化鍵分佈分析

並列摘要

Local minima energies, bond lengths, bond angles and frequencies of malonic acid and its anions were calculated by using following three methods, that is ab initio MP2/6-31G**, and B3LYP/631 G** and B3LYP/6-311 +G(2d,p), the later two methods are included in the density functional theory. In order to further investigate the relationship between the conformers and intramolecular hydrogen bonding, of which exist both in the malonic acid and its anions, ＂the energy differences of various optimized structures＂, atrad itional method, and ＂the localized hydrogen bonding analysis＂, another method we introduced once, are applied herein . In this study, we finally find that the conformer with formation of double intramolecular hydrogen bonding (6 and 4-membered rings) is the most stable among all six conformers, and the monoanion has a very strong intramolecular hydrogen bonding when it is in the most stable structure.

並列關鍵字

malonic acid ； ab initio method ； DFT theory ； localized hydrogen bonding anal ysis

國際替代計量

丙二酸及其離子之理論研究：構形異構物及分子內氫鍵

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