Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies

doi:10.1088/1674-1056/23/10/103101

›› 2014, Vol. 23 ›› Issue (10): 103101-103101.doi: 10.1088/1674-1056/23/10/103101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies

王克栋, 王美婷, 孟举

College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China

收稿日期:2013-12-10 修回日期:2014-04-18 出版日期:2014-10-15 发布日期:2014-10-15
基金资助:
Project supported by the Science Foundation of Henan Provincial Educational Committee, China (Grant Nos. 2011A140015 and 12A140006) and the Doctoral Research Fund of Henan Normal University, China (Grant No. 525449).

Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies

Wang Ke-Dong (王克栋), Wang Mei-Ting (王美婷), Meng Ju (孟举)

College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China

Received:2013-12-10 Revised:2014-04-18 Online:2014-10-15 Published:2014-10-15
Contact: Wang Ke-Dong E-mail:wangkd@htu.cn
About author:31.15.ae; 33.15.Ry; 31.15.xw
Supported by:
Project supported by the Science Foundation of Henan Provincial Educational Committee, China (Grant Nos. 2011A140015 and 12A140006) and the Doctoral Research Fund of Henan Normal University, China (Grant No. 525449).

摘要/Abstract

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 hyperconjugative 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.

关键词: conformation, hydrogen bond, hyperconjugative interaction, ionization energy

Abstract: 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 hyperconjugative 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.

Key words: conformation, hydrogen bond, hyperconjugative interaction, ionization energy

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 31.15.xw (Valence bond calculations)

王克栋, 王美婷, 孟举. Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies[J]. , 2014, 23(10): 103101-103101.

Wang Ke-Dong (王克栋), Wang Mei-Ting (王美婷), Meng Ju (孟举). Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies[J]. Chin. Phys. B, 2014, 23(10): 103101-103101.

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Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies

Theoretical study of γ-aminobutyric acid conformers： Intramolecular interactions and ionization energies

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