Theoretical study of relative stability of structural conformers and intramolecular hydrogen bonding of 3-hydroxy-propionic acid and its anions

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作者：
Shyu, Shuang-Fuh [1 ]
Chen, Cheng [1 ]
Liu, Min-Hsien [1 ]
Chen, Hung-Chieh [1 ]
机构：
[1] Department of Applied Chemistry, Chung-Cheng Institute of Technology, Ta-hsi, Taoyuan 33509, Taiwan
来源：
Chung Cheng Ling Hsueh Pao/Journal of Chung Cheng Institute of Technology | 2002年 / 30卷 / 02期
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摘要：
The 6-311+G(2d,p) and 6-31G** basis sets with B3LYP level selected from Gaussian 98 package has been employed for studying the relative stabilities of their conformers and the intramolecular hydrogen bonding of 3-hydroxy-Propionic acid and its anions. Six stable conformers of 3-hydroxy-Propionic acid and two of its anions were found and confirmed by the gradient schemes and the analytical second derivatives in the program. The transition states and energy barriers of the conformers were investigated by B3LYP/6-31G** method. The localized hydrogen-bonding analysis is then applied to further evaluate quantitatively the strength of intramolecular hydrogen bonding. All the evidences show that the relative stability among conformers of 3-hydroxy-Propionic acid and its anions are closely related to the intramolecular hydrogen bonding effect.
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页码：51 / 59
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