| Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies |
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| 引用本文： | 王克栋,王美婷,孟举.Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies[J].中国物理 B,2014(10):91-95. |
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| 作者姓名： | 王克栋 王美婷 孟举 |
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| 作者单位： | College of Physics and Electronic Engineering Henan Normal University |
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| 基金项目： | Project supported by the Science Foundation of Henan Provincial Educational Committee,China(Grant Nos.2011A140015 and 12A140006);the Doctoral Research Fund of Henan Normal University,China(Grant No.525449) |
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| 摘 要： | Allowing for all combinations of internal single-bond rotamers, 1,296 unique trial structures of γ-Aminobutyric acid （GABA） are obtained. All of these structures are optimized at the M06-2X level of theory and a total of 68 local minimal conformers are found. The nine low-lying conformers are used for further studies. According to the calculated relative Gibbs free energies at M06-2X level of theory, we find that the dispersion is important for the relative energy of GABA. The intramolecular hydrogen bonds and byperconjugative interaction and their effects on the conformational stability are studied. The results show that both of them have great influence on the conformers. The vertical ionization energies （VIE） are calculated and match the experimental data well. The results show that the neutral GABA in the gas phase is a multi-conformer system and at least four conformations exist.
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| 关 键 词： | 分子内氢键 垂直电离能 相互作用 氨基丁酸 构象稳定性 GABA 吉布斯自由能 相对能量 |
Theoretical study of γ-aminobutyric acid conformers:Intramolecular interactions and ionization energies |
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| Wang Ke-Dong;Wang Mei-Ting;Meng Ju.Theoretical study of γ-aminobutyric acid conformers:Intramolecular interactions and ionization energies[J].Chinese Physics B,2014(10):91-95. |
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| Authors: | Wang Ke-Dong;Wang Mei-Ting;Meng Ju |
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| Abstract: | conformation, hydrogen bond, hyperconjugative interaction, ionization energy |
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| Keywords: | conformation hydrogen bond hyperconjugative interaction ionization energy |
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